Bodas Kaumudee S, Bagul Chandrakant D, Shinde Vaibhav M
Centre for Advanced Research in Pharmaceutical Sciences, Poona College of Pharmacy, Pune, Maharashtra 411038 India.
Department of Pharmaceutical Chemistry, Amrita School of Pharmacy, AIMS Health Sciences Campus, Amrita Vishwa Vidyapeetham, Kochi, 682 041 India.
In Silico Pharmacol. 2022 Oct 2;10(1):19. doi: 10.1007/s40203-022-00134-0. eCollection 2022.
The healing of wound is a tightly-regulated cascade of events, involving interplay of enormous factors. Now a days, pain alleviation and faster wound healing have attracted considerable attention. Several natural compounds have played crucial role in this intriguing process. The present study deals with five selected molecules from the plant (Lam.) Mull. Arg. targeting the eight essential proteins involved in the wound healing and inflammatory process. Considering that various phytoconstituents of medicinal plant can simultaneously interacts with multiple targets, in current work multiligand and multitarget approach was employed instead of traditional one ligand-multitarget approach. Docking studies were performed using AutoDock Vina and molecular dynamics was performed using GROMACS 2019. The current study revealed the potential interactions of five selected constituents with multiple chronic wound healing targets. The wound healing effect of (Lam.) Mull. Arg. fruits may be due to combined effect of all these compounds. Effective interactions with the amino acid residues present in the active site of some of the essential proteins involved in the wound healing process also suggests possible mechanism in the wound healing process. The current work thus provides a meaningful insight that (Lam.) Mull. Arg. fruits could be used as potential candidate for faster healing of wound. Also, in silico studies depicting interaction with the targets and receptors provide a meaningful insight that this plant would be used as potential candidate for new drug development.
伤口愈合是一系列严格调控的事件，涉及众多因素的相互作用。如今，减轻疼痛和加速伤口愈合已引起了相当大的关注。几种天然化合物在这一有趣的过程中发挥了关键作用。本研究涉及从植物（Lam.）Mull. Arg.中挑选的五种分子，它们针对参与伤口愈合和炎症过程的八种关键蛋白质。考虑到药用植物的各种植物成分可同时与多个靶点相互作用，在当前工作中采用了多配体和多靶点方法，而非传统的单配体-多靶点方法。使用AutoDock Vina进行对接研究，并使用GROMACS 2019进行分子动力学研究。当前研究揭示了五种选定成分与多个慢性伤口愈合靶点之间的潜在相互作用。（Lam.）Mull. Arg.果实的伤口愈合作用可能归因于所有这些化合物的综合作用。与参与伤口愈合过程的一些关键蛋白质活性位点中存在的氨基酸残基的有效相互作用也暗示了伤口愈合过程中的可能机制。因此，当前工作提供了一个有意义的见解，即（Lam.）Mull. Arg.果实可作为加速伤口愈合的潜在候选物。此外，计算机模拟研究描绘了与靶点和受体的相互作用，提供了一个有意义的见解，即这种植物可作为新药开发的潜在候选物。
