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Current Topics in Medicinal Chemistry

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ISSN (Print): 1568-0266
ISSN (Online): 1873-4294

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Review Article

Recent Trends in Computer-aided Drug Design for Anti-cancer Drug Discovery

Author(s): Iashia Tur Razia, Ayesha Kanwal, Hafiza Fatima Riaz, Abbeha Malik, Muhammad Ahsan, Muhammad Saleem Khan, Ali Raza, Sumera Sabir, Zureesha Sajid, Muhammad Fardeen Khan, Rana Adnan Tahir and Sheikh Arslan Sehgal*

Volume 23, Issue 30, 2023

Published on: 17 November, 2023

Page: [2844 - 2862] Pages: 19

DOI: 10.2174/0115680266258467231107102643

Price: $65

Abstract

Cancer is considered one of the deadliest diseases globally, and continuous research is being carried out to find novel potential therapies for myriad cancer types that affect the human body. Researchers are hunting for innovative remedies to minimize the toxic effects of conventional therapies being driven by cancer, which is emerging as pivotal causes of mortality worldwide. Cancer progression steers the formation of heterogeneous behavior, including self-sustaining proliferation, malignancy, and evasion of apoptosis, tissue invasion, and metastasis of cells inside the tumor with distinct molecular features. The complexity of cancer therapeutics demands advanced approaches to comprehend the underlying mechanisms and potential therapies. Precision medicine and cancer therapies both rely on drug discovery. In vitro drug screening and in vivo animal trials are the mainstays of traditional approaches for drug development; however, both techniques are laborious and expensive. Omics data explosion in the last decade has made it possible to discover efficient anti-cancer drugs via computational drug discovery approaches. Computational techniques such as computer-aided drug design have become an essential drug discovery tool and a keystone for novel drug development methods. In this review, we seek to provide an overview of computational drug discovery procedures comprising the target sites prediction, drug discovery based on structure and ligand-based design, quantitative structure-activity relationship (QSAR), molecular docking calculations, and molecular dynamics simulations with a focus on cancer therapeutics. The applications of artificial intelligence, databases, and computational tools in drug discovery procedures, as well as successfully computationally designed drugs, have been discussed to highlight the significance and recent trends in drug discovery against cancer. The current review describes the advanced computer-aided drug design methods that would be helpful in the designing of novel cancer therapies.

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