Thiosemicarbazone Derivatives in Search of Potent Medicinal Agents: QSAR Approach (A Review)

Abstract

Efficient drug development holds prime importance in the present era. Computational techniques offer potential solutions for efficacious drug design. The present review attempts to summarize the essentiality of the Quantitative Structure–Activity Relationship (QSAR) of Schiff bases and thiosemicarbazones for developing potent therapeutics. It provides an overview of recent QSAR computational studies conducted to develop Schiff bases, their derivatives as medicinal agents, and their activity alteration upon substitution and structural changes. Various recent research papers, primarily from leading indexing sources and databases like SCOPUS, Web of Science, PubMed, Medline, etc., have focused on the studies reported during the last five years. Software like HYPERCHEM, MatLaB, DRAGON and RECKON are generally used for the QSAR analysis. Analysis of Schiff bases using QSAR showed that complexes with high molecular weight exhibit antibacterial activity. Computer-aided technology channelizes drug development of potential lead compounds and considerably contributes to the discovery and expansion of drugs. However, certain aspects viz., accuracy for the prediction of drug-target binding affinity, conformational changes in protein, prediction of physical properties of novel drugs and allosteric sites, differences between around thousands of molecular descriptors, limited biological response and alignment protocol of training-set and test-set ligands need further exploration.