Computational Software Assisted Multiple Therapeutic Targets Oriented Screening of Some Natural Alkaloid Compounds

Tomy Muringayil Joseph; Debarshi Kar Mahapatra

Abstract

The current efforts endeavor towards the computational exploration of some interestingpharmacological potentials of some natural alkaloids by using the Schrodinger Maestro 9.1software. The excellence in therapeutics was screened against five most imperative targets:Cyclin-Dependent Kinase-5 (anti-cancer), Cycloxygenase-2 (anti-inflammatory), Proteinkinase C (anti-cancer), Dipeptidyl peptidase (anti-diabetic), and Angiotensin-1-ConvertingEnzyme (anti-hypertensive). The alkaloids which were previously reported to possessantibiotic activities against Bacillus subtilis, Staphylococcus aureus, and Mycobacteriumsmegmatis and anti-photo-oxidative, have now perceived to be multi-dimensional compoundswith better pharmacodynamics expression. From the obtained impressive Glide score for thecompounds against the biological target and the dock poses featuring the formation of stronghydrogen bonding, π-π interactions, and Van der Waals forces through -NH and -OH groupswith several amino acid residues, eventually concluded anti-cancer, anti-diabetic, and antiinflammatoryactivities in newer contexts. A new angle of therapeutic excellence can benoticed from this validated computational study which in larger context rejuvenates and opensbetter perspectives for researchers, academicians, and modern scientists towards thedevelopment of dual inhibitors in future. The study explored new applications of variousnatural products and has recently developed a perception towards the development of multitargetedligands that are not restricted to only one therapeutic response.Keywords: Alkaloid, molecular docking, in silico, therapeutic target, multi-targeted, inhibitors