LEAD MOLECULE IDENTIFICATION FROM VITEX TRIFOLIA LINN FOR HELMINTHIASIS USING IN VITRO AND IN SILICO METHODS

SOUNDARARAJAN MUTHUKRISHNAN; RAGUNATH G.; BLESSY SUSAN VARGHESE

doi:10.22159/ijpps.2020v12i2.36353

Authors

SOUNDARARAJAN MUTHUKRISHNAN Department of Pharmacology, Sankaralingam Bhuvaneshwari College of Pharmacy, Sivakasi, TamilNadu, India, Department of Pharmacology, Karavali College of Pharmacy, Mangalore, India, Department of Pharmacy, Annamalai University, Chidambaram, Tamil Nadu, India
RAGUNATH G. Department of Pharmacology, Sankaralingam Bhuvaneshwari College of Pharmacy, Sivakasi, TamilNadu, India, Department of Pharmacology, Kamalakshi Pandurangan College of Pharmacy, Thiruvannamalai, India
BLESSY SUSAN VARGHESE Department of Pharmacology, Sankaralingam Bhuvaneshwari College of Pharmacy, Sivakasi, TamilNadu, India

DOI:

https://doi.org/10.22159/ijpps.2020v12i2.36353

Keywords:

V trifolia, Helminthiasis, Binding energy, Inhibitory constant, Intermolecular energy, Phosphoethanolamine methyltransferase, Abietatriene-3-ol, Phosphor ethanolamine

Abstract

Objective: The study was an attempt to discover a lead molecule to treat helminthiasis using Vitex trifolia. Linn (V. folia Linn) through sterile effect, in vitro and in silico evaluation.

Methods: The antibacterial activity was done by Kirby-Bauer disc diffusion method in three different concentrations of extract and in vitro anthelmintic activity was carried out by petri dish and organ bath method. Further, the in silico docking studies were carried out by 11 phytoconstituents against phosphoethanolamine methyltransferase (4FGZ) using Auto Dock 4.2, it was working based on the principle of Lamarckian genetic algorithm. In docking studies, three important parameters such as binding energy, inhibition constant and intermolecular energy are determined.

Results: The extracts showed an antibacterial effect in three different concentrations. At 16 mcg/disc a significant effect was observed when compared to blank and ciprofloxacin 5 mcg/disc. The anthelmintic activity in the petri dish method, means paralyzing time of Pheretimaposthuma with the dose of 25, 50 and 100 mg/ml were 13.78, 5.79 and 4.57 min respectively and Piperazine citrate (10 mg/ml) showed paralysis in 21.58 min. In the organ bath method, the time for paralysis of the worm was recorded on a slow-moving Sherrington rotating drum and the study report showed that paralyzing time was decreased at increasing concentrations of the extract. The results of in silico studies exhibited a binding energy of-10.25kcal/mol, inhibitory constant (Ki) 30.91nM, intermolecular energy,-10.84kcal/mol for abietatriene-3-ol which is lesser than the standard ligand phosphoethanolamine (-6.03kcal/mol, 38.29µM,-7.82kcal/mol) respectively.

Conclusion: The study reports conclude that the active constituents in V. folia Linn having better anthelmintic activity, thus the active constituents may be optimized and make way to a new moiety for the treatment of helminthiasis.

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