Exploring the mechanism of action of spirooxindoles as a class of CDK2 inhibitors: a structure-based computational approach-Reference-Cited by-同舟云学术

Exploring the mechanism of action of spirooxindoles as a class of CDK2 inhibitors: a structure-based computational approach

Published:2024 Issue:22 Volume:26 Page:16139-16152
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Abdjan Muhammad Ikhlas¹,Shafiq Muhammad²^ORCID,Nerukh Dmitry³^ORCID,Nur-e-Alam Mohammad⁴,Ul-Haq Zaheer⁵^ORCID

Affiliation:

1. Department of Chemistry, Faculty of Science and Technology, Universitas Airlangga, Komplek Kampus C UNAIR, Jl. Mulyorejo, Surabaya, Indonesia

2. H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi-75270, Pakistan

3. Department of Mathematics, Aston University, Birmingham, B4 7ET, UK

4. Department of Pharmacognosy, College of Pharmacy, King Saud University, P.O. Box. 2457, Riyadh 11451, Kingdom of Saudi Arabia

5. Dr Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi-75270, Pakistan

Abstract

This research elucidates how spirooxindoles inhibit CDK2 by employing structure-based methodologies, including molecular docking, MD simulations, and assessment of binding free energies.

Funder

King Saud University

Pakistan Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP00844H

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