Computer-aided anti-cancer drug discovery of EGFR protein based on virtual screening of drug bank, ADMET, docking, DFT and molecular dynamic simulation studies-Reference-Cited by-同舟云学术

Computer-aided anti-cancer drug discovery of EGFR protein based on virtual screening of drug bank, ADMET, docking, DFT and molecular dynamic simulation studies

Published:2023-09-07 Issue: Volume: Page:1-16
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Roney Miah¹²^ORCID,Dubey Amit³⁴,Hassan Nasir Muhammad⁵^ORCID,Tufail Aisha³,Tajuddin Saiful Nizam²,Mohd Aluwi Mohd Fadhlizil Fasihi¹²,Huq AKM Moyeenul²⁶

Affiliation:

1. Faculty of Industrial Sciences and Technology, Universiti Malafysia Pahang Al-Sultan Abdullah, Lebuhraya Tun Razak, Pahang, Darul Makmur, Malaysia

2. Centre for Bio-Aromatic Research, Universiti Malaysia Pahang Al-Sultan Abdullah, Lebuhraya Tun Razak, Pahang, Darul Makmur, Malaysia

3. Department of Pharmacology, Saveetha Dental College and Hospital, Saveetha Institute of Medical and Technical Sciences, Chennai, Tamil Nadu, India

4. Computational Chemistry and Drug Discovery Division, Quanta Calculus, Greater Noida, Uttar Pradesh, India

5. Faculty of Medicine, University Sultan Zainal Abidin (UniSZA), Terengganu, Darul Iman, Malaysia

6. Department of Pharmacy, School of Medicine, University of Asia Pacific 74/A, Dhaka, Bangladesh

Funder

Malaysia Cocoa Board for the grant to the Universiti Malaysia Pahang

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2023.2252092

Reference41 articles.

1. Design, Synthesis and DFT/DNP Modeling Study of New 2-Amino-5-arylazothiazole Derivatives as Potential Antibacterial Agents

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4. Probing the structural properties, binding mode and intermolecular interactions of herbacetin against H1N1 neuraminidase using vibrational spectroscopic, quantum chemical calculation and molecular docking studies

5. Exploration of natural compounds with anti-SARS-CoV-2 activity via inhibition of SARS-CoV-2 Mpro