Recent advances in quantitative structure–activity relationship models of antimalarial drugs. (3rd June 2021)

• Record Type: Journal Article
• Authors: Ojha, Probir Kumar; Kumar, Vinay; Roy, Joyita; Roy, Kunal
• Is Part Of: Expert opinion on drug discovery. Volume 16:Number 6(2021)
• Page Start: 659
• Page End: 695
• Publication Date: 2021-06-03
• Subjects: Malaria -- qsar -- resistance -- validation -- double Cross-Validation -- virtual screening; 615.1
• DOI: 10.1080/17460441.2021.1866535
• Languages: English
• ISSNs: 1746-0441

Abstract

ABSTRACT: Introduction: Due to emerging resistance to the first-line artemisinin-based antimalarials and lack of efficient vaccines and limited chemotherapeutic alternatives, there is an urgent need to develop new antimalarial compounds. In this regard, quantitative structure–activity relationship (QSAR) modeling can provide essential information about required physicochemical properties and structural parameters of antimalarial drug candidates. Areas covered: The authors provide an overview of recent advances of QSAR models covering different classes of antimalarial compounds as well as molecular docking studies of compounds acting on different antimalarial targets reported in the last 5 years (2015–2019) to explore the mode of interactions between the molecules and the receptors. We have tried to cover most of the QSAR models of antimalarials (along with results from some other related computational methods) reported during 2015–2019. Expert opinion: Many QSAR reports for antimalarial compounds are based on small number of data points. This review infers that most of the present work deals with analog-based QSAR approach with a limited applicability domain (a very few cases with wide domain) whereas novel target-based computational approach is reported in very few cases, which leads to huge voids of computational work based on novel antimalarial targets.