Phytochemical Analysis, In Vitro Biological Activities, and Computer-Aided Analysis of Potentilla nepalensis Hook Compounds as Potential Melanoma Inhibitors Based on Molecular Docking, MD Simulations, and ADMET

Abstract

Potentilla nepalensis Hook is a perennial Himalayan medicinal herb of the Rosaceae family. The present study aimed to evaluate biological activities such as the antioxidant, antibacterial, and anticancer activities of roots and shoots of P. nepalensis and its synergistic antibacterial activity with antibacterial drugs. Folin–Ciocalteau and aluminium chloride methods were used for the calculation of total phenolic (TPC) and flavonoid content (TFC). A DPPH radical scavenging assay and broth dilution method were used for the determination of the antioxidant and antibacterial activity of the root and shoot extracts of P. nepalensis. Cytotoxic activity was determined using a colorimetric MTT assay. Further, phytochemical characterization of the root and shoot extracts was performed using the Gas chromatography–mass spectrophotometry (GC-MS) method. The TPC and TFC were found to be higher in the methanolic root extract of P. nepalensis. The methanolic shoot extract of P. nepalensis showed good antioxidant activity, while then-hexane root extract of P. nepalensis showed strong cytotoxic activity against tested SK-MEL-28 cells. Subsequently, in silico molecular docking studies of the identified bioactive compounds predicted potential anticancer properties. This study can lead to the production of new herbal medicines for various diseases employing P. nepalensis, leading to the creation of new medications.

Exploring Potentilla nepalensis Phytoconstituents: Integrated Strategies of Network Pharmacology, Molecular Docking, Dynamic Simulations, and MMGBSA Analysis for Cancer Therapeutic Targets Discovery

“…PubChem IDs, 2D structures, and Simplified Molecular Input Line Entry System (SMILES) formats of the PCs found in P. nepalensis were retrieved from the PubChem database https://pubchem.ncbi.nlm.nih.gov/ (5 September 2023) [21]. These compounds were earlier identified from the root and stem parts using methanolic and n-hexane extracts GC-MS method [7]. PubChem is an open-source chemical compound library with a description.…”

“…In the present study, we examine the exploration of n-hexane and methanolic extracts obtained from both the root and stem parts of the P. nepalensis using the Gas Chromatography–Mass Spectrophotometry (GC-MS) method determined in previous research [ 7 ]. Our investigation aims to expose the extracts’ impact on human genes through an integrated approach of network pharmacology, molecular docking, and dynamic simulation methodologies.…”