Item request has been placed! ×
Item request cannot be made. ×
loading  Processing Request
Academic Journal

In silico design and computational evaluation of novel 2-arylaminopyrimidine-based compounds as potential multi-targeted protein kinase inhibitors: application for the native and mutant (T315I) Bcr-Abl tyrosine kinase.

  • Authors : Koroleva EV; Institute of Chemistry of New Materials, National Academy of Sciences of Belarus, Minsk, Republic of Belarus.; Kornoushenko YV

Subjects: Computer Simulation* ; Drug Design* ; Fusion Proteins, bcr-abl*/Fusion Proteins, bcr-abl*/Fusion Proteins, bcr-abl*/antagonists & inhibitors

  • Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Jun; Vol. 41 (9), pp. 4065-4080. Date of Electronic Publication: 2022 Apr 26.Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

×
Academic Journal

Evaluation of phytoconstituents of Tinospora cordifolia against K417N and N501Y mutant spike glycoprotein and main protease of SARS-CoV-2- an in silico study.

  • Authors : Choudhary P; Applied Science Department, Indian Institute of Information Technology, Allahabad, Uttar Pradesh, India.; Singh T

Subjects: Computer Simulation* ; Coronavirus 3C Proteases*/Coronavirus 3C Proteases*/Coronavirus 3C Proteases*/antagonists & inhibitors ; Mutant Proteins*/Mutant Proteins*/Mutant Proteins*/antagonists & inhibitors

  • Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Jun; Vol. 41 (9), pp. 4106-4123. Date of Electronic Publication: 2022 Apr 25.Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

×
Academic Journal

Reactivities of the Front Pocket N-Terminal Cap Cysteines in Human Kinases.

  • Authors : Liu R; Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland 21201, United States.; Zhan S

Subjects: Computer Simulation* ; Molecular Dynamics Simulation*; Cysteine/Cysteine/Cysteine/*chemistry

  • Source: Journal of medicinal chemistry [J Med Chem] 2022 Jan 27; Vol. 65 (2), pp. 1525-1535. Date of Electronic Publication: 2021 Oct 14.Publisher: American Chemical Society Country of Publication: United States NLM ID: 9716531 Publication Model: Print-Electronic Cited Medium: Internet

Record details

×
Academic Journal

In Silico Drug Repurposing Approach: Investigation of Mycobacterium tuberculosis FadD32 Targeted by FDA-Approved Drugs.

  • Authors : Ngidi NTP; School of Laboratory Medicine and Medical Sciences, University of KwaZulu-Natal, Durban 4001, South Africa.; Machaba KE

Subjects: Computer Simulation* ; Molecular Dynamics Simulation*; Anti-Bacterial Agents/Anti-Bacterial Agents/Anti-Bacterial Agents/*pharmacology

  • Source: Molecules (Basel, Switzerland) [Molecules] 2022 Jan 20; Vol. 27 (3). Date of Electronic Publication: 2022 Jan 20.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

×
Academic Journal

Rapid Assessment of Binding Affinity of SARS-COV-2 Spike Protein to the Human Angiotensin-Converting Enzyme 2 Receptor and to Neutralizing Biomolecules Based on Computer Simulations.

  • Authors : Buratto D; Shanghai Institute for Advanced Immunochemical Studies, ShanghaiTech University, Shanghai, China.; Saxena A

Subjects: Angiotensin-Converting Enzyme 2* ; Computer Simulation* ; Molecular Dynamics Simulation*

  • Source: Frontiers in immunology [Front Immunol] 2021 Nov 11; Vol. 12, pp. 730099. Date of Electronic Publication: 2021 Nov 11 (Print Publication: 2021).Publisher: Frontiers Research Foundation] Country of Publication: Switzerland NLM ID: 101560960 Publication Model: eCollection Cited Medium: Internet

Record details

×
Academic Journal

In Silico Mutagenesis-Based Remodelling of SARS-CoV-1 Peptide (ATLQAIAS) to Inhibit SARS-CoV-2: Structural-Dynamics and Free Energy Calculations.

  • Authors : Khan A; Department of Bioinformatics and Biological Statistics, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, 200240, People's Republic of China.; Umbreen S

Subjects: Computer Simulation* ; Molecular Dynamics Simulation* ; Mutagenesis*

  • Source: Interdisciplinary sciences, computational life sciences [Interdiscip Sci] 2021 Sep; Vol. 13 (3), pp. 521-534. Date of Electronic Publication: 2021 Jul 29.Publisher: Springer-Verlag Country of Publication: Germany NLM ID: 101515919 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

×
Academic Journal

Design, Synthesis, and In Silico Multitarget Pharmacological Simulations of Acid Bioisosteres with a Validated In Vivo Antihyperglycemic Effect.

Subjects: Computer Simulation* ; Drug Design* ; Molecular Dynamics Simulation*

  • Source: Molecules (Basel, Switzerland) [Molecules] 2021 Feb 04; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 04.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

×
Academic Journal

Biophysical and In-Silico Studies of Phytochemicals Targeting Chorismate Synthase from Drug-Resistant Moraxella Catarrhalis.

  • Authors : Neetu N; Department of Biotechnology, Indian Institute of Technology Roorkee, Roorkee, 247667, India.; Sharma M

Subjects: Bacterial Proteins*/Bacterial Proteins*/Bacterial Proteins*/antagonists & inhibitors ; Bacterial Proteins*/Bacterial Proteins*/Bacterial Proteins*/chemistry ; Computer Simulation*

  • Source: The protein journal [Protein J] 2020 Oct; Vol. 39 (5), pp. 449-460. Date of Electronic Publication: 2020 Oct 10.Publisher: Springer Country of Publication: Netherlands NLM ID: 101212092 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

×
Academic Journal

Fruit Bromelain-Derived Peptide Potentially Restrains the Attachment of SARS-CoV-2 Variants to hACE2: A Pharmacoinformatics Approach.

  • Authors : Tallei TE; Department of Biology, Faculty of Mathematics and Natural Sciences, Sam Ratulangi University, Manado 95115, Indonesia.; The University Centre of Excellence for Biotechnology and Conservation of Wallacea, Institute for Research and Community Services, Sam Ratulangi University, Manado 95115, Indonesia.

Subjects: Angiotensin-Converting Enzyme 2*/Angiotensin-Converting Enzyme 2*/Angiotensin-Converting Enzyme 2*/chemistry ; Bromelains*/Bromelains*/Bromelains*/chemistry ; Bromelains*/Bromelains*/Bromelains*/pharmacology SARS-CoV-2 variants

  • Source: Molecules (Basel, Switzerland) [Molecules] 2022 Jan 01; Vol. 27 (1). Date of Electronic Publication: 2022 Jan 01.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

×
Academic Journal

In Silico Analysis and Synthesis of Nafamostat Derivatives and Evaluation of Their Anti-SARS-CoV-2 Activity.

  • Authors : Fujimoto KJ; Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Nagoya 464-8601, Japan.; Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8601, Japan.

Subjects: Computer Simulation*; Antiviral Agents/Antiviral Agents/Antiviral Agents/*pharmacology ; Benzamidines/Benzamidines/Benzamidines/*pharmacology

  • Source: Viruses [Viruses] 2022 Feb 14; Vol. 14 (2). Date of Electronic Publication: 2022 Feb 14.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101509722 Publication Model: Electronic Cited Medium: Internet ISSN: 1999-4915

Record details

×
Academic Journal

Computational characterization of transducer recognition of β2 adrenergic receptor.

  • Authors : Zhao L; State Key Laboratory of Drug Research and Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China.; He X

Subjects: Computer Simulation* ; Signal Transduction*; Receptors, Adrenergic, beta-2/Receptors, Adrenergic, beta-2/Receptors, Adrenergic, beta-2/*metabolism

  • Source: Biochemical and biophysical research communications [Biochem Biophys Res Commun] 2022 Feb 12; Vol. 592, pp. 67-73. Date of Electronic Publication: 2022 Jan 07.Publisher: Elsevier Country of Publication: United States NLM ID: 0372516 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

×
Academic Journal

Targeting Cytotoxin-Associated Antigen A, a Virulent Factor of Helicobacter pylori -Associated Gastric Cancer: Structure-Based In Silico Screening of Natural Compounds.

  • Authors : He S; School of Chemistry and Chemical Engineering, Guangzhou University, Guangzhou 510006, China.; Institute for Nano Scale Science and Technology, College of Science and Engineering, Flinders University, Bedford Park, SA 5042, Australia.

Subjects: Computer Simulation*; Bacterial Proteins/Bacterial Proteins/Bacterial Proteins/*antagonists & inhibitors ; Biological Products/Biological Products/Biological Products/*pharmacology

  • Source: Molecules (Basel, Switzerland) [Molecules] 2022 Jan 23; Vol. 27 (3). Date of Electronic Publication: 2022 Jan 23.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

×
Academic Journal

A Boron Delivery Antibody (BDA) with Boronated Specific Residues: New Perspectives in Boron Neutron Capture Therapy from an In Silico Investigation.

  • Authors : Rondina A; Institute for Biomedical Technologies, National Research Council (ITB-CNR), 20054 Segrate (MI), Italy.; Fossa P

Subjects: Boron Neutron Capture Therapy* ; Computer Simulation*; Antibodies, Monoclonal/Antibodies, Monoclonal/Antibodies, Monoclonal/*administration & dosage

  • Source: Cells [Cells] 2021 Nov 18; Vol. 10 (11). Date of Electronic Publication: 2021 Nov 18.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101600052 Publication Model: Electronic Cited Medium: Internet ISSN: 2073-4409

Record details

×
Academic Journal

In silico identification of noncompetitive inhibitors targeting an uncharacterized allosteric site of falcipain-2.

  • Authors : Hernández González JE; Departamento de Física, Instituto de Biociências, Letras e Ciências Exatas - Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP), Rua Cristóvão Colombo 2265, Jardim Nazareth, São José do Rio Preto, SP, CEP 15054-000, Brazil. .; Laboratório de Modelagem e Dinâmica Molecular, Instituto de Biofı́sica Carlos Chagas Filho, Universidade Federal do Rio de Janeiro, Ave. Carlos Chagas Filho - Universidade Federal do Rio de Janeiro (UFRJ), Ave. Carlos Chagas Filho, 373, CCS-Bloco D sala 30, Cidade Universitária Ilha de Fundão, Rio de Janeiro, RJ, CEP 21941-902, Brazil. .

Subjects: Computer Simulation*; Antimalarials/Antimalarials/Antimalarials/*pharmacology ; Cysteine Endopeptidases/Cysteine Endopeptidases/Cysteine Endopeptidases/*chemistry

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2021 Oct; Vol. 35 (10), pp. 1067-1079. Date of Electronic Publication: 2021 Oct Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

×
Academic Journal

In silico studies: Physicochemical properties, drug score, toxicity predictions and molecular docking of organosulphur compounds against Diabetes mellitus.

  • Authors : Rajalakshmi R; Department of Chemistry, Avinashilingam Institute for Home Science and Higher Education for Women, Coimbatore, India.; Lalitha P

Subjects: Computer Simulation* ; Drug Design*; Diabetes Mellitus/Diabetes Mellitus/Diabetes Mellitus/*drug therapy

  • Source: Journal of molecular recognition : JMR [J Mol Recognit] 2021 Nov; Vol. 34 (11), pp. e2925. Date of Electronic Publication: 2021 Jul 24.Publisher: John Wiley & Sons Country of Publication: England NLM ID: 9004580 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

×
Academic Journal

Spectroscopic, calorimetric and in silico insight into the molecular interactions of Memantine with human transferrin: Implications of Alzheimer's drugs.

  • Authors : Shamsi A; Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi 110025, India; Centre of Medical and Bio-Allied Health Sciences Research, Ajman University, United Arab Emirates. Electronic address: .

Subjects: Calorimetry* ; Computer Simulation*; Alzheimer Disease/Alzheimer Disease/Alzheimer Disease/*drug therapy

  • Source: International journal of biological macromolecules [Int J Biol Macromol] 2021 Nov 01; Vol. 190, pp. 660-666. Date of Electronic Publication: 2021 Sep 08.Publisher: Elsevier Country of Publication: Netherlands NLM ID: 7909578 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

×
Academic Journal

Temperature Dependence of the Structure and Dynamics of a Dye-Labeled Lipid in a Planar Phospholipid Bilayer: A Computational Study.

  • Authors : Akhunzada MJ; Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126, Pisa, Italy.; Istituto Nazionale di Fisica Nucleare, Largo Pontecorvo 3, 56100, Pisa, Italy.

Subjects: Computer Simulation* ; Molecular Dynamics Simulation*; Lipid Bilayers/Lipid Bilayers/Lipid Bilayers/*chemistry

  • Source: The Journal of membrane biology [J Membr Biol] 2019 Oct; Vol. 252 (4-5), pp. 227-240. Date of Electronic Publication: 2019 Jul 22.Publisher: Springer Country of Publication: United States NLM ID: 0211301 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

×
Academic Journal

Structure-based identification of SARS-CoV-2 main protease inhibitors from anti-viral specific chemical libraries: an exhaustive computational screening approach.

  • Authors : Bhowmick S; Department of Chemical Technology, University of Calcutta, 92, A.P.C. Road, Kolkata- 700009, India.; Saha A

Subjects: Computer Simulation*; Antiviral Agents/Antiviral Agents/Antiviral Agents/*chemistry ; Antiviral Agents/Antiviral Agents/Antiviral Agents/*pharmacology

  • Source: Molecular diversity [Mol Divers] 2021 Aug; Vol. 25 (3), pp. 1979-1997. Date of Electronic Publication: 2021 Apr 12.Publisher: ESCOM Science Publishers Country of Publication: Netherlands NLM ID: 9516534 Publication Model: Print-Electronic Cited Medium: Internet

Record details

×
Academic Journal

In Silico identification of angiotensin-converting enzyme inhibitory peptides from MRJP1.

  • Authors : Tahir RA; Key Laboratory of Molecular Medicine and Biotherapy in the Ministry of Industry and Information Technology, Department of Biology, School of Life Sciences, Beijing Institute of Technology, Beijing, China.; Department of Biosciences, COMSATS University Islamabad Sahiwal Campus, Sahiwal, Pakistan.

Subjects: Computer Simulation* ; Molecular Dynamics Simulation*; Angiotensin-Converting Enzyme Inhibitors/Angiotensin-Converting Enzyme Inhibitors/Angiotensin-Converting Enzyme Inhibitors/*pharmacology

  • Source: PloS one [PLoS One] 2020 Feb 03; Vol. 15 (2), pp. e0228265. Date of Electronic Publication: 2020 Feb 03 (Print Publication: 2020).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet

Record details

×
Academic Journal

In silico Analysis, Molecular Docking, Molecular Dynamic, Cloning, Expression and Purification of Chimeric Protein in Colorectal Cancer Treatment.

  • Authors : Dana H; Cancer Research Center, Cancer Institute of Iran, Tehran University of Medical Science, Tehran, Iran.; Department of Biology, Damghan Branch, Islamic Azad University, Damghan, Iran.

Subjects: Computer Simulation* ; Molecular Docking Simulation* ; Molecular Dynamics Simulation*

  • Source: Drug design, development and therapy [Drug Des Devel Ther] 2020 Jan 23; Vol. 14, pp. 309-329. Date of Electronic Publication: 2020 Jan 23 (Print Publication: 2020).Publisher: Dove Press Limited Country of Publication: New Zealand NLM ID: 101475745 Publication Model: eCollection Cited Medium: Internet ISSN:

Record details

×
Academic Journal

Insilico modeling and analysis of small molecules binding to the PHLPP1 protein by molecular dynamics simulation.

  • Authors : Anwar T; Department of Bioinformatics and Computational Biology, Virtual University of Pakistan, Lahore, Pakistan.; Ul Hasnain MJ

Subjects: Computer Simulation* ; Molecular Dynamics Simulation*; Molecular Docking Simulation/Molecular Docking Simulation/Molecular Docking Simulation/*methods

  • Source: Pakistan journal of pharmaceutical sciences [Pak J Pharm Sci] 2020 Jan; Vol. 33 (1(Supplementary)), pp. 287-294.Publisher: Faculty of Pharmacy, University of Karachi Country of Publication: Pakistan NLM ID: 9426356 Publication Model: Print Cited Medium: Internet

Record details

×
Academic Journal

Modeling, stability and the activity assessment of glutathione reductase from Streptococcus Thermophilus; Insights from the in-silico simulation study.

  • Authors : Gholampour-Faroji N; Biotechnology Department, Iranian Research Organization for Science and Technology (IROST). Tehran, Iran.; Farazmand R

Subjects: Computer Simulation* ; Molecular Dynamics Simulation*; Glutathione Reductase/Glutathione Reductase/Glutathione Reductase/*chemistry

  • Source: Computational biology and chemistry [Comput Biol Chem] 2019 Dec; Vol. 83, pp. 107121. Date of Electronic Publication: 2019 Aug 28.Publisher: Elsevier Country of Publication: England NLM ID: 101157394 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1476-928X

Record details

×
Academic Journal

In Silico Observation of the Conformational Opening of the Glutathione-Binding Site of Microsomal Prostaglandin E2 Synthase-1.

Subjects: Computer Simulation* ; Molecular Dynamics Simulation*; Glutathione/Glutathione/Glutathione/*metabolism

  • Source: Journal of chemical information and modeling [J Chem Inf Model] 2019 Sep 23; Vol. 59 (9), pp. 3839-3845. Date of Electronic Publication: 2019 Sep 03.Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet

Record details

×
Academic Journal

Computational methods to examine conformational changes and ligand-binding properties: Examples in neurobiology.

  • Authors : Dämgen MA; Department of Biochemistry, University of Oxford, Oxford, United Kingdom.; Biggin PC

Subjects: Computer Simulation* ; Ligands* ; Molecular Dynamics Simulation*

  • Source: Neuroscience letters [Neurosci Lett] 2019 May 01; Vol. 700, pp. 9-16. Date of Electronic Publication: 2018 Mar 05.Publisher: Elsevier Scientific Publishers Ireland Country of Publication: Ireland NLM ID: 7600130 Publication Model: Print-Electronic Cited Medium:

Record details

×
Academic Journal

Molecular simulation as a computational pharmaceutics tool to predict drug solubility, solubilization processes and partitioning.

  • Authors : Hossain S; Department of Pharmacy, Uppsala Biomedical Center, Uppsala University, 751 23 Uppsala, Sweden; Swedish Drug Delivery Forum (SDDF), Uppsala University, Sweden.

Subjects: Computer Simulation* ; Molecular Dynamics Simulation*; Pharmaceutical Preparations/Pharmaceutical Preparations/Pharmaceutical Preparations/*chemistry

  • Source: European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V [Eur J Pharm Biopharm] 2019 Apr; Vol. 137, pp. Publisher: Elsevier Science Country of Publication: Netherlands NLM ID: 9109778 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

×
Academic Journal

Molecular dynamics and protein frustration analysis of human fused in Sarcoma protein variants in Amyotrophic Lateral Sclerosis type 6: An In Silico approach.

  • Authors : Bonet LFS; Department of Genetics and Molecular Biology, Laboratory of Bioinformatics and Computational Biology, Federal University of the State of Rio de Janeiro, Rio de Janeiro, Brazil.; Loureiro JP

Subjects: Computer Simulation* ; Mutation*; Amyotrophic Lateral Sclerosis/Amyotrophic Lateral Sclerosis/Amyotrophic Lateral Sclerosis/*genetics

  • Source: PloS one [PLoS One] 2021 Sep 29; Vol. 16 (9), pp. e0258061. Date of Electronic Publication: 2021 Sep 29 (Print Publication: 2021).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet

Record details

×
Academic Journal

Formation of the Metal-Binding Core of the ZRT/IRT-like Protein (ZIP) Family Zinc Transporter.

  • Authors : Sharma G; Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States.; Merz KM

Subjects: Bordetella bronchiseptica/Bordetella bronchiseptica/Bordetella bronchiseptica/*metabolism ; Carrier Proteins/Carrier Proteins/Carrier Proteins/*chemistry ; Cation Transport Proteins/Cation Transport Proteins/Cation Transport Proteins/*metabolism

  • Source: Biochemistry [Biochemistry] 2021 Sep 14; Vol. 60 (36), pp. 2727-2738. Date of Electronic Publication: 2021 Aug 29.Publisher: American Chemical Society Country of Publication: United States NLM ID: 0370623 Publication Model: Print-Electronic Cited Medium: Internet

Record details

×
Academic Journal

In Silico Screening of Novel α1-GABA A Receptor PAMs towards Schizophrenia Based on Combined Modeling Studies of Imidazo [1,2-a]-Pyridines.

  • Authors : Zheng X; Hubei Key Laboratory of Novel Reactor and Green Chemical Technology, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430205, China.; Wang C

Subjects: Allosteric Regulation* ; Computer Simulation*; Pyridines/Pyridines/Pyridines/*metabolism

  • Source: International journal of molecular sciences [Int J Mol Sci] 2021 Sep 06; Vol. 22 (17). Date of Electronic Publication: 2021 Sep 06.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

Record details

×
Academic Journal

Identification and In Silico Characterization of Novel Helicobacter pylori Glucose-6-Phosphate Dehydrogenase Inhibitors.

  • Authors : Hernández-Ochoa B; Programa de Posgrado en Biomedicina y Biotecnología Molecular, Escuela Nacional de Ciencias Biológicas, Instituto Politécnico Nacional, Ciudad de México 11340, Mexico.; Laboratorio de Inmunoquímica, Hospital Infantil de México Federico Gómez, Secretaría de Salud, Ciudad de México 06720, Mexico.

Subjects: Computer Simulation*; Enzyme Inhibitors/Enzyme Inhibitors/Enzyme Inhibitors/*pharmacology ; Glucosephosphate Dehydrogenase/Glucosephosphate Dehydrogenase/Glucosephosphate Dehydrogenase/*antagonists & inhibitors

  • Source: Molecules (Basel, Switzerland) [Molecules] 2021 Aug 16; Vol. 26 (16). Date of Electronic Publication: 2021 Aug 16.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

×
Academic Journal

In Silico Identification of Tripeptides as Lead Compounds for the Design of KOR Ligands.

  • Authors : Stefanucci A; Department of Pharmacy, University G. d'Annunzio Chieti, Via dei Vestini 31, 66100 Chieti, Italy.; Iobbi V

Subjects: Computer Simulation* ; Drug Design*; Oligopeptides/Oligopeptides/Oligopeptides/*chemistry

  • Source: Molecules (Basel, Switzerland) [Molecules] 2021 Aug 06; Vol. 26 (16). Date of Electronic Publication: 2021 Aug 06.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

×
Academic Journal

Computational study on novel natural inhibitors targeting BCL2.

  • Authors : Lv X; Department of Neurosurgery, Sun Yat-Sen University Cancer Center, Guangzhou, 510060, China.; State Key Laboratory of Oncology in South China, Sun Yat-Sen University Cancer Center, Guangzhou, People's Republic of China.

Subjects: Computer Simulation*; Antineoplastic Agents/Antineoplastic Agents/Antineoplastic Agents/*administration & dosage ; Biological Products/Biological Products/Biological Products/*administration & dosage

  • Source: Medical oncology (Northwood, London, England) [Med Oncol] 2021 Jul 14; Vol. 38 (8), pp. 94. Date of Electronic Publication: 2021 Jul 14.Publisher: Springer Country of Publication: United States NLM ID: 9435512 Publication Model: Electronic Cited Medium: Internet ISSN: 1559-131X

Record details

×
Academic Journal

In Vitro and In Silico Characterization of an Antimalarial Compound with Antitumor Activity Targeting Human DNA Topoisomerase IB.

  • Authors : Soren BC; Department of Biology, University of Rome Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.; Babu Dasari J

Subjects: Computer Simulation*; Antimalarials/Antimalarials/Antimalarials/*pharmacology ; Antineoplastic Agents/Antineoplastic Agents/Antineoplastic Agents/*pharmacology

  • Source: International journal of molecular sciences [Int J Mol Sci] 2021 Jul 12; Vol. 22 (14). Date of Electronic Publication: 2021 Jul 12.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

Record details

×
Academic Journal

Recognition through GRP78 is enhanced in the UK, South African, and Brazilian variants of SARS-CoV-2; An in silico perspective.

  • Authors : Ibrahim IM; Biophysics Department, Faculty of Science, Cairo University, Giza, Egypt.; Elfiky AA

Subjects: Computer Simulation*; Heat-Shock Proteins/Heat-Shock Proteins/Heat-Shock Proteins/*metabolism ; SARS-CoV-2/SARS-CoV-2/SARS-CoV-2/*metabolism

  • Source: Biochemical and biophysical research communications [Biochem Biophys Res Commun] 2021 Jul 12; Vol. 562, pp. 89-93. Date of Electronic Publication: 2021 May 21.Publisher: Elsevier Country of Publication: United States NLM ID: 0372516 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

×
Academic Journal

An in-silico evaluation of different bioactive molecules of tea for their inhibition potency against non structural protein-15 of SARS-CoV-2.

  • Authors : Sharma J; Structural Bioinformatics Lab, CSIR-Institute of Himalayan Bioresource Technology (CSIR-IHBT), Palampur, HP 176061, India; Biotechnology Division, CSIR-IHBT, Palampur, HP 176061, India.

Subjects: Computer Simulation*; Antiviral Agents/Antiviral Agents/Antiviral Agents/*pharmacology ; Endoribonucleases/Endoribonucleases/Endoribonucleases/*antagonists & inhibitors

  • Source: Food chemistry [Food Chem] 2021 Jun 01; Vol. 346, pp. 128933. Date of Electronic Publication: 2020 Dec 28.Publisher: Elsevier Applied Science Publishers Country of Publication: England NLM ID: 7702639 Publication Model: Print-Electronic Cited Medium:

Record details

×
Academic Journal

Therapeutic Potential of Novel Mastoparan-Chitosan Nanoconstructs Against Clinical MDR Acinetobacter baumannii : In silico, in vitro and in vivo Studies.

  • Authors : Hassan A; Department of Microbiology, Armed Forces Institute of Pathology, National University of Medical Sciences, Rawalpindi, Pakistan.; Ikram A

Subjects: Computer Simulation*; Acinetobacter baumannii/Acinetobacter baumannii/Acinetobacter baumannii/*drug effects ; Chitosan/Chitosan/Chitosan/*chemistry

  • Source: International journal of nanomedicine [Int J Nanomedicine] 2021 Jun 01; Vol. 16, pp. 3755-3773. Date of Electronic Publication: 2021 Jun 01 (Print Publication: 2021).Publisher: DOVE Medical Press Country of Publication: New Zealand NLM ID: 101263847 Publication Model: eCollection Cited Medium: Internet ISSN:

Record details

×
Academic Journal

Force Field Parameters for Fe 2+ 4 S 2- 4 Clusters of Dihydropyrimidine Dehydrogenase, the 5-Fluorouracil Cancer Drug Deactivation Protein: A Step towards In Silico Pharmacogenomics Studies.

  • Authors : Tendwa MB; Research Unit in Bioinformatics (RUBi), Department of Biochemistry and Microbiology, Rhodes University, Makhanda 6140, South Africa.; Chebon-Bore L

Subjects: Computer Simulation* ; Pharmacogenetics*; Antineoplastic Agents/Antineoplastic Agents/Antineoplastic Agents/*pharmacology

  • Source: Molecules (Basel, Switzerland) [Molecules] 2021 May 14; Vol. 26 (10). Date of Electronic Publication: 2021 May 14.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

×
Academic Journal

Identification of Vinyl Sulfone Derivatives as EGFR Tyrosine Kinase Inhibitor: In Vitro and In Silico Studies.

  • Authors : Aiebchun T; Biocatalyst and Environmental Biotechnology Research Unit, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand.; Mahalapbutr P

Subjects: Computer Simulation*; ErbB Receptors/ErbB Receptors/ErbB Receptors/*antagonists & inhibitors ; Protein Kinase Inhibitors/Protein Kinase Inhibitors/Protein Kinase Inhibitors/*pharmacology

  • Source: Molecules (Basel, Switzerland) [Molecules] 2021 Apr 12; Vol. 26 (8). Date of Electronic Publication: 2021 Apr 12.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

×
Academic Journal

In Silico Strategy for Targeting the mTOR Kinase at Rapamycin Binding Site by Small Molecules.

  • Authors : Vittorio S; Department of Chemical, Biological, Pharmaceutical and Environmental Sciences, University of Messina, Viale Palatucci 13, I-98168 Messina, Italy.; Gitto R

Subjects: Computer Simulation*; Protein Kinase Inhibitors/Protein Kinase Inhibitors/Protein Kinase Inhibitors/*pharmacology ; Sirolimus/Sirolimus/Sirolimus/*pharmacology

  • Source: Molecules (Basel, Switzerland) [Molecules] 2021 Feb 19; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 19.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

×
Academic Journal

Heterocyclic Substitutions Greatly Improve Affinity and Stability of Folic Acid towards FRα. an In Silico Insight.

  • Authors : Al-Thiabat MG; School of Pharmaceutical Sciences, Universiti Sains Malaysia, Gelugor 11800, Penang, Malaysia.; Pharmaceutical Design and Simulation (PhDS) Laboratory, Universiti Sains Malaysia, Gelugor 11800, Penang, Malaysia.

Subjects: Computer Simulation*; Folate Receptor 1/Folate Receptor 1/Folate Receptor 1/*chemistry ; Folic Acid/Folic Acid/Folic Acid/*chemistry

  • Source: Molecules (Basel, Switzerland) [Molecules] 2021 Feb 18; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 18.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

×
Academic Journal

On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio-Molecular Systems: Overview and Perspective on Issues.

  • Authors : van Gunsteren WF; Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093, Zurich, Switzerland.; Daura X

Subjects: Computer Simulation*; Algorithms ; Molecular Dynamics Simulation

  • Source: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2021 Feb 03; Vol. 22 (3), pp. 264-282. Date of Electronic Publication: 2020 Dec 30.Publisher: Wiley-VCH Verlag Country of Publication: Germany NLM ID: 100954211 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

×
Academic Journal

In silico Studies on the Interaction Between Bioactive Ligands and DPPIV: Insights on Potential Candidates for the Treatment of type 2 Diabetes Mellitus.

  • Authors : Martins MCMR; Center for Natural and Human Sciences, Federal University of ABC, 09210-170, Santo Andre, SP, Brazil.; Pantaleao SQ

Subjects: Computer Simulation*; Diabetes Mellitus, Type 2/Diabetes Mellitus, Type 2/Diabetes Mellitus, Type 2/*drug therapy ; Dipeptidyl Peptidase 4/Dipeptidyl Peptidase 4/Dipeptidyl Peptidase 4/*metabolism

  • Source: Medicinal chemistry (Shariqah (United Arab Emirates)) [Med Chem] 2021; Vol. 17 (3), pp. 247-263.Publisher: Bentham Science Publishers Country of Publication: Netherlands NLM ID: 101240303 Publication Model: Print Cited Medium: Internet ISSN:

Record details

×
Academic Journal

Uncovering abnormal changes in logP after fluorination using molecular dynamics simulations.

  • Authors : Liu K; Medicinal Chemistry Research Laboratories, Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited, 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa, 251-8555, Japan.; Drug Discovery Chemistry Laboratories, Neuroscience Drug Discovery Unit, Takeda Pharmaceutical Company Limited, 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa, 251-8555, Japan.

Subjects: Computer Simulation* ; Molecular Dynamics Simulation*; Alkanes/Alkanes/Alkanes/*chemistry

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2019 Mar; Vol. 33 (3), pp. 345-356. Date of Electronic Publication: 2019 Jan 02.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

×
Academic Journal

In silico analysis and molecular dynamics simulation of human superoxide dismutase 3 (SOD3) genetic variants.

  • Authors : Pereira GRC; Department of Genetics and Molecular Biology, Federal University of the State of Rio de Janeiro (UNIRIO), Rio de Janeiro, Brazil.; Da Silva ANR

Subjects: Algorithms* ; Computer Simulation* ; Molecular Dynamics Simulation*

  • Source: Journal of cellular biochemistry [J Cell Biochem] 2019 Mar; Vol. 120 (3), pp. 3583-3598. Date of Electronic Publication: 2018 Sep 11.Publisher: Wiley-Liss Country of Publication: United States NLM ID: 8205768 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

Record details

×
Academic Journal

Targeting transdifferentiated hepatic stellate cells and monitoring the hepatic fibrogenic process by means of IGF2R-specific peptides designed in silico .

  • Authors : Weber F; Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, Bern, Switzerland. Department of Pharmaceutical Technology, Institute of Pharmacy, Friedrich Schiller University Jena, Jena, Germany.; Casalini T

Subjects: Cell Transdifferentiation* ; Computer Simulation*; Hepatic Stellate Cells/Hepatic Stellate Cells/Hepatic Stellate Cells/*pathology

  • Source: Journal of materials chemistry. B [J Mater Chem B] 2021 Mar 04; Vol. 9 (8), pp. 2092-2106.Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101598493 Publication Model: Print Cited Medium: Internet ISSN:

Record details

×
Academic Journal

In Silico Analysis Revealed a Unique Binding but Ineffective Mode of Amantadine to Influenza Virus B M2 Channel.

  • Authors : Zhang Y; Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, International Joint Research Laboratory of Nano-Micro Architecture Chemistry, College of Chemistry, Jilin University, Changchun 130023, People's Republic of China.; Zheng QC

Subjects: Computer Simulation*; Amantadine/Amantadine/Amantadine/*pharmacology ; Antiviral Agents/Antiviral Agents/Antiviral Agents/*pharmacology

  • Source: The journal of physical chemistry letters [J Phys Chem Lett] 2021 Feb 04; Vol. 12 (4), pp. 1169-1174. Date of Electronic Publication: 2021 Jan 22.Publisher: American Chemical Society Country of Publication: United States NLM ID: 101526034 Publication Model: Print-Electronic Cited Medium: Internet

Record details

×
Academic Journal

Computational Evaluation of Interaction Between Curcumin Derivatives and Amyloid-β Monomers and Fibrils: Relevance to Alzheimer's Disease.

  • Authors : Orjuela A; Departamento de Química, Universidad Nacional de Colombia, Bogotá DC, Colombia.; Lakey-Beitia J

Subjects: Computer Simulation*; Alzheimer Disease/Alzheimer Disease/Alzheimer Disease/*metabolism ; Amyloid/Amyloid/Amyloid/*metabolism

  • Source: Journal of Alzheimer's disease : JAD [J Alzheimers Dis] 2021; Vol. 82 (s1), pp. S321-S333.Publisher: IOS Press Country of Publication: Netherlands NLM ID: 9814863 Publication Model: Print Cited Medium: Internet ISSN: 1875-8908

Record details

×
Academic Journal

Role of Computational Methods in Going beyond X-ray Crystallography to Explore Protein Structure and Dynamics.

  • Authors : Srivastava A; Institute of Transformative Bio-Molecules (WPI), Nagoya University, Nagoya, Aichi 464-8601, Japan. .; Nagai T

Subjects: Computer Simulation* ; Molecular Dynamics Simulation* ; Protein Conformation*

  • Source: International journal of molecular sciences [Int J Mol Sci] 2018 Oct 30; Vol. 19 (11). Date of Electronic Publication: 2018 Oct 30.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

Record details

×
Academic Journal

Enriched Conformational Sampling of DNA and Proteins with a Hybrid Hamiltonian Derived from the Protein Data Bank.

  • Authors : Peter EK; Institute of Biotechnology of the Czech Academy of Sciences, BIOCEV, Průmyslová 595, 252 50 Vestec, Czech Republic. .; Cerny J

Subjects: Computer Simulation* ; DNA*/DNA*/DNA*/chemistry ; DNA*/DNA*/DNA*/genetics

  • Source: International journal of molecular sciences [Int J Mol Sci] 2018 Oct 30; Vol. 19 (11). Date of Electronic Publication: 2018 Oct 30.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

Record details

×
Academic Journal

( E )-1-(Furan-2-yl)-(substituted phenyl)prop-2-en-1-one Derivatives as Tyrosinase Inhibitors and Melanogenesis Inhibition: An In Vitro and In Silico Study.

  • Authors : Jung HJ; College of Pharmacy, Pusan National University, Busan 46241, Korea.; Noh SG

Subjects: Computer Simulation*; Enzyme Inhibitors/Enzyme Inhibitors/Enzyme Inhibitors/*pharmacology ; Furans/Furans/Furans/*pharmacology

  • Source: Molecules (Basel, Switzerland) [Molecules] 2020 Nov 21; Vol. 25 (22). Date of Electronic Publication: 2020 Nov 21.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

Record details

×
Academic Journal

In silico strategy for detailing the binding modes of a novel family of peptides proven as ghrelin receptor agonists.

Subjects: Computer Simulation*; Peptides/Peptides/Peptides/*metabolism ; Peptides/Peptides/Peptides/*pharmacology

  • Source: Journal of molecular modeling [J Mol Model] 2020 Oct 05; Vol. 26 (11), pp. 294. Date of Electronic Publication: 2020 Oct 05.Publisher: Springer Country of Publication: Germany NLM ID: 9806569 Publication Model: Electronic Cited Medium: Internet ISSN: 0948-5023

Record details

×
  • 1-50 of  4,716 results for ""MOLECULAR dynamics""