Volume 6, Issue 2, December 2018, Page: 36-51
Docking Studies for Assessment of Wound Healing Potential of Dalethyne Derivatives: An in Silico Approach
Kayapan Satya Dharshan, Department of Wound Care, PT Dermozone Pratama Indonesia, Jakarta, Indonesia
Received: Oct. 1, 2018;       Accepted: Nov. 19, 2018;       Published: Dec. 18, 2018
DOI: 10.11648/j.cbb.20180602.12      View  723      Downloads  198
Background: A cascade of enzymes acting in union is involved in the natural wound healing pharmacology of humans making the process a lengthy one. This in turns necessitates new synthetic molecules effective in accelerating the wound healing process. Objective: The present work deals with synthetic molecules aimed at healing wounds targeting the essential enzymes involved in the wound healing process. Method: A series of in house synthesized dalethyne derivatives have been studied in the present work based on their ability to interact with the requisite proteins using docking methodology and degree of interactions of the molecules with each of the proteins have been determined based on their binding energy values. Subsequently, the inhibitory concentrations of the molecules were also predicted based of docking statistics. The validation of the procedure was performed based on the docking interactions of the native ligand. Results: The dalethyne derivatives showed effective interactions with the amino acid residues present in the active site of some of the essential proteins involved in the wound healing process accounting for the conducive effects of these molecules in the wound healing process. Conclusion: The present work thus provides a meaningful insight as to the structural requirements of the dalethyne derivatives that would facilitate their interaction with the receptors involved in the wound healing process such that the molecules can be efficiently formulated into a pharmaceutical dosage form.
Dalethyne, Docking, In Silico, Wound Healing, Inflammation
To cite this article
Kayapan Satya Dharshan, Docking Studies for Assessment of Wound Healing Potential of Dalethyne Derivatives: An in Silico Approach, Computational Biology and Bioinformatics. Vol. 6, No. 2, 2018, pp. 36-51. doi: 10.11648/j.cbb.20180602.12
Copyright © 2018 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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