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

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