Human papillomavirus (HPV) induced
cervical cancer is becoming a major cause of mortality in women. The present research aimed to identify the natural inhibitors of HPV-18 E1
protein (1R9W) from Himalayan herbs with lesser toxicity and higher potency. In this study, one hundred nineteen phytoconstituents of twenty important traditional medicinal plants of Northwest Himalayas were selected for molecular docking with the target
protein 1R9W of HPV-18 E1 Molecular docking was performed by AutoDock vina software. ADME/T screening of the bioactive phytoconstituents was done by SwissADME, admetSAR, and
Protox II. A couple of best
protein-
ligand complexes were selected for 100 ns MD simulation. Molecular docking results revealed that among all the selected phytoconstituents only thirty-five phytoconstituents showed the binding affinity similar or more than the standard anti-
cancer drugs viz.
imiquimod (-6.1 kJ/mol) and
podofilox (-6.9 kJ/mol). Among all the selected thirty-five phytoconstituents, eriodictyol-7-glucuronide,
stigmasterol, clicoemodin and thalirugidine showed the best interactions with a docking score of -9.1, -8.7, -8.4, and -8.4 kJ/mol. Based on the ADME screening, only two phytoconstituents namely
stigmasterol and clicoemodin selected as the best inhibitor of HPV
protein. MD simulation study also revealed that
stigmasterol and clicoemodin were stable inside the binding pocket of 1R9W,
Stigmasterol and clicoemodin can be used as a potential
investigational drug to cure
HPV infections.