In silico Screening of Some Natural Sesquiterpenes Against Diverse Therapeutic Targets: A Multitargeted Approach

Tomy Muringayil Joseph; Debarshi Kar Mahapatra

doi:10.37591/(rrjobi).v6i2.663

Abstract

The present research was rational in-silico based exploration of other significantly essential pharmacological potentials of the existing natural sesquiterpenes by using the Schrodinger software which is already known to scientific community owing to their anticancer and antibacterial potentials. The sesquiterpenes have been explored for possible therapeutic excellence by screening against Lipoxygenase-5 (anti-inflammatory), Cycloxygenase-2 (anti-inflammatory), Dipeptidyl peptidase (antidiabetic), Cyclin-Dependent Kinase-5 (anticancer), Angiotensin-1 Converting Enzyme (antihypertensive), and Protein kinase C (anticancer). The brilliantly obtained Glide scores against the biological targets (enzymes) were due to strong hydrogen bonding interactions with several amino acid residues through the active hydroxyl groups as well as Van der Waals interactions. The validated computational study significantly opened wider avenues of rejuvenating new applications of various natural products and proved that the ligands are not restricted to only one therapeutic response. The constructive suggestions by the experts guided towards the development of dual inhibitors in the near future. The study will positively motivate the modern scientists, academicians, and researchers of several applied fields to rationally explore and develop ligands from natural origin against numerous biological targets with a multitargeted intention or approach. Keywords: Sesquiterpenes, molecular docking, in silico, therapeutic target, multitargeted Cite this ArticleJoseph TM, Mahapatra DK. In silico Screening of Some Natural Sesquiterpenes against Diverse Therapeutic Targets: A Multitargeted Approach. Research & Reviews: A Journal of Bioinformatics. 2019; 6(2): 10–15p.