Abstract

IDENTIFICATION OF POTENTIAL INHIBITORS OF PAPAIN-LIKE PROTEASE OF SARS-COV-2 FROM PHYTOCONSTITUENTS OF MANGIFERA INDICA

Fatimah Muhammad Maina, Hussaini U. Bulakarima and Mustafa Alhaji Isa*

ABSTRACT

The emergence of the novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and its associated disease, COVID-19, has spurred an urgent need for effective antiviral treatments. In this study, we investigated the potential of phytoconstituents from Mangifera indica leaves as inhibitors of the papain-like protease (PLpro), a critical enzyme involved in viral replication. Through a series of in silico analyses, including phytochemical screening, gas chromatography-mass spectrometry (GC-MS) analysis, physicochemical assessment, pharmacokinetic profiling, and molecular docking, we identified six bioactive compounds with favorable drug-like properties. These compounds exhibited significant binding affinity towards PL pro, with CID 9602244 demonstrating the lowest binding energy and forming stabilizing interactions with key residues in the enzyme's active site. Our findings suggest that these compounds have
the potential to inhibit PL pro activity and may serve as promising candidates for the development of novel antiviral therapeutics against SARS-CoV-2. Further experimental validation is warranted to confirm their efficacy and safety profiles, paving the way for their translation into clinical applications.

Keywords: COVID-19, PLpro, Mangifera indica, Docking and In silico.