In-silico identification of inhibitors against mutated BCR-ABL protein of chronic myeloid leukemia: a virtual screening and molecular dynamics simulation study

Himansu Kumar; Utkarsh Raj; Saurabh Gupta; Pritish Kumar Varadwaj

doi:10.1080/07391102.2015.1110046

In-silico identification of inhibitors against mutated BCR-ABL protein of chronic myeloid leukemia: a virtual screening and molecular dynamics simulation study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2015.1110046 ◽

2016 ◽

Vol 34 (10) ◽

pp. 2171-2183 ◽

Cited By ~ 10

Author(s):

Himansu Kumar ◽

Utkarsh Raj ◽

Saurabh Gupta ◽

Pritish Kumar Varadwaj

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Chronic Myeloid Leukemia ◽

Virtual Screening ◽

Simulation Study ◽

In Silico ◽

Myeloid Leukemia ◽

Dynamics Simulation ◽

In Silico Identification

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Identification of Dual Natural Inhibitors for Chronic Myeloid Leukemia by Virtual Screening, Molecular Dynamics Simulation and ADMET Analysis

Interdisciplinary Sciences Computational Life Sciences ◽

10.1007/s12539-015-0118-7 ◽

2015 ◽

Vol 8 (3) ◽

pp. 241-252 ◽

Cited By ~ 5

Author(s):

Himansu Kumar ◽

Utkarsh Raj ◽

Swati Srivastava ◽

Saurabh Gupta ◽

Pritish K. Varadwaj

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Chronic Myeloid Leukemia ◽

Virtual Screening ◽

Myeloid Leukemia ◽

Dynamics Simulation ◽

Natural Inhibitors

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In silico identification of novel SARS-COV-2 2′-O-methyltransferase (nsp16) inhibitors: structure-based virtual screening, molecular dynamics simulation and MM-PBSA approaches

Journal of Enzyme Inhibition and Medicinal Chemistry ◽

10.1080/14756366.2021.1885396 ◽

2021 ◽

Vol 36 (1) ◽

pp. 727-736

Author(s):

Mahmoud A. El Hassab ◽

Tamer M. Ibrahim ◽

Sara T. Al-Rashood ◽

Amal Alharbi ◽

Razan O. Eskandrani ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

In Silico ◽

Dynamics Simulation ◽

In Silico Identification

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In silico high-throughput virtual screening and molecular dynamics simulation study to identify inhibitor for AdeABC efflux pump of Acinetobacter baumannii

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2017.1317025 ◽

2017 ◽

Vol 36 (5) ◽

pp. 1182-1194 ◽

Cited By ~ 31

Author(s):

Privita Verma ◽

Monalisa Tiwari ◽

Vishvanath Tiwari

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Acinetobacter Baumannii ◽

High Throughput ◽

Simulation Study ◽

In Silico ◽

Efflux Pump ◽

Dynamics Simulation ◽

High Throughput Virtual Screening

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Performing an In Silico Repurposing of Existing Drugs by Combining Virtual Screening and Molecular Dynamics Simulation

Methods in Molecular Biology - Computational Methods for Drug Repurposing ◽

10.1007/978-1-4939-8955-3_2 ◽

2018 ◽

pp. 23-43 ◽

Cited By ~ 4

Author(s):

Farzin Sohraby ◽

Milad Bagheri ◽

Hassan Aryapour

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

In Silico ◽

Dynamics Simulation

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In Silico Study to Identify New Monoamine Oxidase Type A (MAO-A) Selective Inhibitors from Natural Source by Virtual Screening and Molecular Dynamics Simulation

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.132244 ◽

2021 ◽

pp. 132244

Author(s):

Khurshid Jalal ◽

Kanwal Khan ◽

Darakhshan Jabeen Haleem ◽

Reaz Uddin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Monoamine Oxidase ◽

In Silico ◽

Type A ◽

Natural Source ◽

Dynamics Simulation ◽

Selective Inhibitors ◽

In Silico Study

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An in-Silico Approach to Understanding the Structure-Function: A Molecular Dynamics Simulation Study of Rand Serine Protease Properties from Bacillus Subtilis in Aqueous Solvents

Advances in Biotechnology & Microbiology ◽

10.19080/aibm.2019.12.555834 ◽

2019 ◽

Vol 12 (2) ◽

Author(s):

Raja Noor Zaliha Raja Abd Rahman

Keyword(s):

Molecular Dynamics ◽

Bacillus Subtilis ◽

Molecular Dynamics Simulation ◽

Structure Function ◽

Serine Protease ◽

Simulation Study ◽

In Silico ◽

Dynamics Simulation

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Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors – an in silico docking and molecular dynamics simulation study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1779818 ◽

2020 ◽

pp. 1-13 ◽

Cited By ~ 14

Author(s):

Rajesh Ghosh ◽

Ayon Chakraborty ◽

Ashis Biswas ◽

Snehasis Chowdhuri

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Green Tea ◽

Simulation Study ◽

In Silico ◽

Tea Polyphenols ◽

Dynamics Simulation ◽

Green Tea Polyphenols ◽

In Silico Docking ◽

Main Protease

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Potential inhibitors for FKBP51: an in silico study using virtual screening, molecular docking and molecular dynamics simulation

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1994877 ◽

2021 ◽

pp. 1-13

Author(s):

Sagar Barge ◽

Dhananjay Jade ◽

Selvaraj Ayyamperumal ◽

Prasenjit Manna ◽

Jagat Borah ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

In Silico ◽

Dynamics Simulation ◽

In Silico Study ◽

Potential Inhibitors

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Discovery of Natural Compounds as Potential Inhibitors of Human Carbonic Anhydrase II: An Integrated Virtual Screening, Docking, and Molecular Dynamics Simulation Study

OMICS A Journal of Integrative Biology ◽

10.1089/omi.2021.0059 ◽

2021 ◽

Author(s):

Farah Anjum ◽

Fatima Ali ◽

Taj Mohammad ◽

Alaa Shafie ◽

Omar Akhtar ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Carbonic Anhydrase ◽

Simulation Study ◽

Natural Compounds ◽

Dynamics Simulation ◽

Carbonic Anhydrase Ii ◽

Human Carbonic Anhydrase ◽

Potential Inhibitors

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An Integrated In Silico Method to Discover Novel Rock1 Inhibitors: Multi- Complex-Based Pharmacophore, Molecular Dynamics Simulation and Hybrid Protocol Virtual Screening

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207319666151203001946 ◽

2016 ◽

Vol 19 (1) ◽

pp. 36-50 ◽

Cited By ~ 3

Author(s):

Haining Chen ◽

Sijia Li ◽

Yajiao Hu ◽

Guo Chen ◽

Qinglin Jiang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

In Silico ◽

Dynamics Simulation

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