3D-QSAR and Molecular docking of Indolo[3,2-c] quinolone analogues for Antiplasmodial activity

Abstract

As per the 2020 World Malaria Report, an approximate of 429000 fatalities worldwide were attributed to malaria. In order to treat the various underlying deficiencies of the pathology of malaria and to overcome the limitations of monotherapy, contemporary medications are being utilized as useful adjuncts to dietary therapeutic strategies, either alone or in combination. In recent times, heterocyclic compounds have become increasingly significant due to their pharmacological properties. in silico virtual screening and molecular docking are valuable techniques in drug discovery and development. These methods leverage computational approaches to analyze and predict the interactions between small molecules (ligands) and biological macromolecules, such as proteins .As a result, this research effort uses a contemporary in silico virtual screening technique to prioritize unique One hundred twenty-five compounds were proposed as antimalarials based on the reported structure-activity relationship of Indolo[3,2-c] quinolone analogues as well as QSAR research using CoMFA, CoMSIA, HQSAR, and Molecular modeling (Docking) studies. To get more models, QSAR research have also been carried out. The time, money, and human resources required to get the medication to patients are reduced by QSAR.