Original Research Article | OPEN ACCESS

Molecular docking assessment of the tocolytic potential of phytoconstituents of five medicinal plants used against preterm labour

Uyi M Ogbeide , Eunice Oriotor, Henry A Okeri

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Benin, PMB 1154, Benin City, 300001, Nigeria.;

For correspondence:-  Uyi Ogbeide   Email:  uyi.ogbeide@uniben.edu   Tel:  +2347038058676

Published: 31 December 2023

Citation: Ogbeide UM, Oriotor E, Okeri HA. Molecular docking assessment of the tocolytic potential of phytoconstituents of five medicinal plants used against preterm labour. J Sci Pract Pharm 2023; 10(1):522-532 doi: 10.47227/jsppharm.v10i1.5

© 2023 The author(s).
This is an Open Access article that uses a funding model which does not charge readers or their institutions for access and distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0) and the Budapest Open Access Initiative (http://www.budapestopenaccessinitiative.org/read), which permit unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited..

Abstract

Introduction: Preterm labour is currently being treated with a number of medications with untoward side effects, but many medicinal plants have also been found useful. This study aims to assess the tocolytic potentials of the phytoconstituents of Barteria fistulosa, Ficus capensis, Ficus exasperate, Newbouldia laevis and Zingiber officinale.

Methods: Phytoconstituents present in these plants were obtained from literature sources, their 3D SDF structures were obtained from PubChem; the protein Beta-2 adrenergic receptor (7DHI) was processed using Chimera and molecular docking was done using PyRx software. Post-docking analysis was done using Bio-discovery Studio 2.0 and ADMET profiling was done using the Swiss ADME web server and ProTox-II virtual lab.

Results: A binding affinity value of less than -7 kcal/mol was found for nine (9) phytoconstituents in Zingiber officinale, fourteen (14) phytoconstituents in Ficus capensis, three (3) phytoconstituents in Ficus

exasperata, one (1) phytoconstituent in Barteria fistulosa and forty-four (44) phytoconstituents in Newbouldia laevis. Following post-docking analysis and ADMET profiling of specific ligands from the plants, Kaempferol, Chrysoeriol and Lapachol - all present in Newbouldia laevis - were identified as putative drug molecules based on their higher binding affinity and hydrogen bond interaction with the target proteins' active site amino acid residues.

Conclusion: The tocolytic potential of Zingiber officinale, Ficus capensis, Barteria fistulosa and Newbouldia laevis as a medicinal plant for the treatment of preterm labour is validated. Kaempferol, Chrysoeriol and Lapachol, phytoconstituents in Newbouldia laevis possess the potential as a source of new drugs for the treatment of preterm labour.

 

 

Keywords: Preterm labour, tocolysis, molecular docking, drug design

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