Exploring the Virtual Pharmacological Landscape of Clematis zeylanica (L.) Poir - An In Silico study

Abstract

Clematis zeylanica, (L.) Poir. a climbing shrub is belongs to the family Ranunculaceae and is known for its significant medicinal properties in traditional medicine. It has been used to treat rheumatism, arthritis, inflammation, skin disease (eczema, dermatitis), wounds, ulcers, stock, blood pressure and tumour. GC-MS/MS investigation of the therapeutic potential of bioactive compounds derived from ethanolic extract of C. zeylanica, used for In Silico studies. Molecular docking is a computational method that predicts the interaction between a drug and a target protein, providing insights into the efficacy and mechanism of action of the compounds. In this study, various phytochemicals identified from C. zeylanica, were screened against key protein targets associated with conditions like cancer, and microbial infections. The docking results revealed that the binding energy between Paromomycin and RNA polymerase (RNAP), was 3.22 kcal/mol with a ligand Efficiency of 0.08 kcal/mol. There is 1 Hydrogen bond formed between Paromomycin and RNA polymerase (RNAP) and Paromomycin shows better binding affinity with the Drug Target PIM-1 Kinase. N-(O-Nitrophenylthio)-l-leucine shows better binding affinity with the Drug Target RNA polymerase (RNAP). Thus, it can be a better alternative for treating Cancer and bacterial infections. The findings from this molecular docking study provide a scientific basis for the traditional uses of C. zeylanica and underscore its potential for the development of novel therapeutic agents.