Kaumudee S Bodas1, Chandrakant D Bagul2, Vaibhav M Shinde1. 1. Centre for Advanced Research in Pharmaceutical Sciences, Poona College of Pharmacy, Pune, Maharashtra 411038 India. 2. Department of Pharmaceutical Chemistry, Amrita School of Pharmacy, AIMS Health Sciences Campus, Amrita Vishwa Vidyapeetham, Kochi, 682 041 India.
Abstract
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 Mallotus philippensis (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 Mallotus philippensis (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 Mallotus philippensis (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.
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 Mallotus philippensis (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 Mallotus philippensis (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 Mallotus philippensis (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.
Authors: Nathan Schmid; Andreas P Eichenberger; Alexandra Choutko; Sereina Riniker; Moritz Winger; Alan E Mark; Wilfred F van Gunsteren Journal: Eur Biophys J Date: 2011-04-30 Impact factor: 1.733
Authors: Martin Stroet; Bertrand Caron; Koen M Visscher; Daan P Geerke; Alpeshkumar K Malde; Alan E Mark Journal: J Chem Theory Comput Date: 2018-10-22 Impact factor: 6.006