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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:

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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:

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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

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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

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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

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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:

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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

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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

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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:

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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:

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  • 1-10 of  7,031 results for ""MOLECULAR dynamics""