Screening of Phyllanthus niruri Root Phytoconstituents for Antibacterial, Antifungal, Anticancer, and Antiviral Activities by Molecular Docking Studies.

Abstract

The systematic exploitation of the structural variety of natural products is made possible by docking studies, which have been shown to be a crucial technique. This study's goal was to evaluate various activities for the chemicals in the root portion of Phyllanthus niruri. This plant's constituents are active in a variety of ways. In order to develop drugs, molecules with such a framework have been utilized as the lead. Schrodinger Maestro (v13.0) software was used to conduct a molecular docking analysis of root components with certain proteins linked to the illnesses. In comparison to commercially available conventional medications, molecular docking data also demonstrated greater scores. For additional docking investigations with distinct proteins, the root chemicals are assessed, that is, crystal structure of serine protease hepsin in complex with inhibitor [PDB ID:5CE1] for antiviral activity, human topoisomerase II beta in complex with DNA and etoposide [PDB ID:3QX3], and crystal structure of E. coli GyraseB 24kDa in complex with 4-(4-bromo-1H-pyrazol-1-yl)-6-[(ethylcarbamoyl)amino]-N-(pyridin-3-yl) pyridine-3-carboxamide [PDB ID: 6F86] for antibacterial activity, Cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with fluconazole [PDB ID:1EA1], and structure of yeast Sec14p with a picolinamide compound [PDB ID:6F0E] for antifungal activity and synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs). Part II: Optimization of 4-(pyrrolidin-1-yl) benzonitrile derivatives [PDB ID: 5T8E] and Human Cytochrome P450 CYP17A1 in complex with Abiraterone [PD B ID:3RUK] for anticancer activity have been selected. Ritonavir's antiviral activity, ampicillin's ability to treat bacterial infections, fluconazole's ability to treat fungi, and dacarbazine's ability to treat cancer were utilized as benchmarks to assess the in silico outcomes and grading of virtual screening or molecular docking.