MOLECULAR DOCKING AND ADMET ANALYSIS OF THE OCIMUM BASILICUM PLANT CONSTITUENT WITH MULTIPLE PHARMACOLOGICAL ACTIVITIES

A. Zechariah Jebakumar
Dept. of Research and Scientific studies, Prince Sultan Military college of Health Sciences, Dhahran-31932, Kingdom of Saudi Arabia.
Hassan S. Nondo
Dept. of Research and Scientific studies, Prince Sultan Military college of Health Sciences, Dhahran-31932, Kingdom of Saudi Arabia.
Siju K. George
Dept. of Research and Scientific studies, Prince Sultan Military college of Health Sciences, Dhahran-31932, Kingdom of Saudi Arabia.
G.Manoj
Dept of Pharmacology, C.L. Baid Metha College of Pharmacy, Thoraipakkam, Chennai - 600096, India

Antidiarrhoeal activity ,Randia uliginosa ,Traditional medicine ,Castor oil induced diarrhoea ,Enteropooling method ,

Basil (Ocimum basilicum L) belongs to the Lamiaceae family and stands out for its pharmacological and therapeutic traits— packed full of active biological compounds. Finding new lead molecules from natural sources drives progress in modern drug discovery. In this study, I used a two-step computational approach: first, in silico molecular docking, then ADMET analysis. This let me systematically evaluate the therapeutic potential of major phytochemicals isolated from Ocimum basilicum. I focused on compounds like essential oils, flavonoids, triterpenoids, and phenolic acids. Each was screened against 13 well-established protein targets that play key roles in six major therapeutic areas: anti-convulsant, antioxidant, anti-inflammatory, hypertension, migraine, and anti-cancer activities. Binding free energy measured molecular affinity, while drug-likeness rules and predictive toxicity models gave insight into pharmacokinetic properties and safety. Phytoconstituents such as oleanolic acid and ursolic acid showed high binding energy, signaling strong interactions. I prepared ligand and protein structures, docked them, and identified their binding cavities to estimate how well they interact. The docking results showed that several phyto chemicals from basil have strongaffinities for multiple protein targets. This points to their multi-function al therapeutic potential. Overall, the study highlights Ocimum basilicum’s phytochemicals as promising leads for drug development. The ADMET analysis backs up the case for further testing—both in vitro and in vivo.

16 , 1 , 2026