Computational Discovery of Potential Drug Candidates from Phytochemicals of Withania somnifera and Saraca asoca Targeting Ebola and Marburg Viruses Infection

Abstract

Abstract Ebola and Marburg viruses are extremely lethal and cause hemorrhagic fever, with deaths from cases exceeding 90%. Currently, just a few licensed drugs for these diseases. This necessitates extensive research on natural compounds having putative therapeutic effects, particularly phytochemicals derived from medicinal plants. In this study, the molecular properties of six Withania somnifera and six Saraca asoca phytochemicals were analyzed. The aim was to assess their potential to bind and possibly inhibit the VP24 protein (vital for the viral replication) of both Ebola and Marburg viruses using computational approaches. The drug-likeness properties of the phytochemicals were determined using a Mol soft server, Further Prediction of pharmacokinetics was studied using a ProTox web server and pKCSN server, Molecular docking studies were carried out using PyRx software. The Insilico analysis revealed Withaferin A, Withanolide D, Withanolide F phytochemicals of Withania somnifera and Catechin, Epicatechin, and Isolariciresinol of Saraca asoca to have high binding affinity with both VP24 Proteins of Ebola and Marburg viruses, this suggests their potential to bind with the VP24 protein, disrupt its normal function, and consequently impede viral replication. These findings strongly imply that these phytoconstituents could possess antiviral properties. However, to validate and establish the antiviral potential of these phytochemicals, further investigations are imperative. Methods such as molecular dynamics simulations, in-vivo and in-vitro studies should be conducted. Upon successful validation, these phytochemicals could emerge as viable candidates for the development of drugs aimed at treating Ebola and Marburg diseases.