Drug Repositioning Using Computer-aided Drug Design (CADD)

Sona Rawat; Kanmani Subramaniam; Selva Kumar Subramanian; Saravanan Subbarayan; Subramanian Dhanabalan; Sashik Kumar Madurai Chidambaram; Balasubramaniam Stalin; Arpita Roy; Nagaraj Nagaprasad; Mahalingam Aruna; Jule Leta Tesfaye; Bayissa Badassa; Ramaswamy Krishnaraj

doi:10.2174/1389201024666230821103601

Drug Repositioning Using Computer-aided Drug Design (CADD)

Curr Pharm Biotechnol. 2024;25(3):301-312. doi: 10.2174/1389201024666230821103601.

Authors

Sona Rawat¹, Kanmani Subramaniam², Selva Kumar Subramanian³, Saravanan Subbarayan⁴, Subramanian Dhanabalan⁵, Sashik Kumar Madurai Chidambaram⁶, Balasubramaniam Stalin⁷, Arpita Roy⁸, Nagaraj Nagaprasad⁹, Mahalingam Aruna¹⁰, Jule Leta Tesfaye^{11

12

13}, Bayissa Badassa¹⁴, Ramaswamy Krishnaraj^{12

13

14}

Affiliations

¹ School of Life Sciences, Jaipur National University, Jaipur-302017, India.
² Department of Civil Engineering, KPR Institute of Engineering and Technology, Coimbatore-641407, Tamil Nadu, India.
³ Department of Sciences, Amrita School of Engineering, Coimbatore - 641112, Tamil Nadu, India.
⁴ Department of Civil Engineering, National Institute of Technology, Trichy-620015, Tamil Nadu, India.
⁵ Department of Mechanical Engineering, M. Kumarasamy College of Engineering, Karur - 639113, Tamil Nadu, India.
⁶ Centre for Water Resources, Department of Civil Engineering, Anna University, Chennai - 600 025, Tamil Nadu, India.
⁷ Department of Mechanical Engineering, Anna University, Regional Campus Madurai, Madurai - 625 019, Tamil Nadu, India.
⁸ Department of Biotechnology, School of Engineering & Technology, Sharda University, Greater Noida 201310, India.
⁹ Department of Mechanical Engineering, ULTRA College of Engineering and Technology, Madurai - 625104, Tamilnadu, India.
¹⁰ College of Engineering and Computing, Al Ghurair University, Academic City, Dubai, UAE.
¹¹ Dambi Dollo University, College of Natural and Computational Science, Department of Physics, Ethiopia.
¹² Centre for Excellence-Indigenous Knowledge, Innovative Technology Transfer and Entrepreneurship, Dambi Dollo University, Dambi Dollo, Ethiopia.
¹³ Ministry of innovation and technology, Ethiopia.
¹⁴ Department of Mechanical Engineering, Dambi Dollo University, Dambi Dollo, Ethiopia.

PMID: 37605405
DOI: 10.2174/1389201024666230821103601

Abstract

Drug repositioning is a method of using authorized drugs for other unusually complex diseases. Compared to new drug development, this method is fast, low in cost, and effective. Through the use of outstanding bioinformatics tools, such as computer-aided drug design (CADD), computer strategies play a vital role in the re-transformation of drugs. The use of CADD's special strategy for target-based drug reuse is the most promising method, and its realization rate is high. In this review article, we have particularly focused on understanding the various technologies of CADD and the use of computer-aided drug design for target-based drug reuse, taking COVID-19 and cancer as examples. Finally, it is concluded that CADD technology is accelerating the development of repurposed drugs due to its many advantages, and there are many facts to prove that the new ligand-targeting strategy is a beneficial method and that it will gain momentum with the development of technology.

Keywords: CADD techniques; COVID-19; Drug repositioning; cancer.; computer-aided drug designing; target-based drug repurposing.

Publication types

Review

MeSH terms

COVID-19*
Computer-Aided Design
Drug Design
Drug Repositioning
Humans
Neoplasms* / drug therapy