Open Access

REVIEW

A comprehensive analysis of the role of molecular docking in the development of anticancer agents against the cell cycle CDK enzyme

by PRIYANKA SOLANKI¹, NISARG RANA¹, PRAKASH C. JHA², ANU MANHAS^1,*

1 Department of Chemistry, Pandit Deendayal Energy University, Gandhinagar, 382426, India
2 School of Applied Material Sciences, Central University of Gujarat, Gandhinagar, 382030, India

* Corresponding Author: ANU MANHAS. Email:

(This article belongs to the Special Issue: Bioinformatics Study of Diseases)

BIOCELL 2023, 47(4), 707-729. https://doi.org/10.32604/biocell.2023.026615

Received 15 September 2022; Accepted 26 December 2022; Issue published 08 March 2023

Abstract

Cancer is considered one of the most lethal diseases responsible for causing deaths worldwide. Although there have been many breakthroughs in anticancer development, cancer remains the major cause of death globally. In this regard, targeting cancer-causing enzymes is one of the efficient therapeutic strategies. Biological functions like cell cycle, transcription, metabolism, apoptosis, and other depend primarily on cyclin-dependent kinases (CDKs). These enzymes help in the replication of DNA in the normal cell cycle process, and deregulation in the functioning of any CDK can cause abnormal cell growth, which leads to cancer. This review is focused on anticancer drug discovery against cell cycle CDK enzyme using an in silico technique, i.e., molecular docking studies. Molecular docking helps in deciphering the key interactions formed within the inhibitor and the respective enzyme. This concise study provides an overview of the most current in silico research advancements made in the field of anticancer drug discovery. The findings presented in the current review article can help in understanding the nature of inhibitor-target interactions and provide information on the structural and molecular prerequisites for the inhibition of cell cycle CDKs.

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