Abstract
Chronic wound healing, especially in burns, is a major medical challenge with limited treatments. This study employs computational tools to identify phytomolecules that target multiple pathways involved in wound healing. By utilizing shape analysis, molecular docking, and binding energy calculations, potential compounds are pinpointed,to address the growing problem of chronic wounds. Initially, a set of phytomolecules from the ZINC database of natural molecules was screened to find compounds with shapes similar to well-known wound healing phytomolecules like curcumin, chromogenic acid, gallic acid, and quercetin. The most promising phytomolecules identified through shape similarity were further studied through molecular docking studies on several key targets involved in wound healing, including TNF-α, FGF, and TGF-β. Among the tested phytomolecules, a ligand known as Fluorophenyl(5-(5-chloro-1-(2-fluorophenyl)-2-oxopentyl)-4,5,6,7-tetrahydrothieno[3,2c]pyridine-2-yl acetate) exhibited a strong affinity with favourable binding interactions for TNF-α ( – 7.1 kcal/mole), FGF (-6.9 kcal/mole), and TGF-β (-5.1 kcal/mole). Another compound, 2,4 methoxybenzylidene-(-3)-oxo-2,3-dihydro-1-benzofuran-6-yl-4-methoxybenzoate, demonstrated a strong affinity with low binding energy for TNF-α ( – 6.8 kcal/mole) and FGF ( – 7.0 kcal/mole) targets. Isosakuranetin and Ermanin displayed moderate affinity for both TNF-α and FGF, with the highest affinity observed for the TGF-β target. These findings suggest that these identified phytomolecules hold promise as potential lead compounds for further structural modifications, with the goal of designing new molecules that can target multiple pathways involved in the wound healing process.
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The authors would like to thank Principal, Dr. D.Y. Patil Institute of Pharmaceutical Sciences and Research, Pimpri, Pune, India, for providing the necessary infrastructural facilities to carry out the work.
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Concept – Asha Thomas; Design – Asha Thomas, Ravindra Wavhale; Supervision – Asha Thomas, Ravindra Wavhale; Resources – Kiran Lokhande, Pranali Jadhav; Data Collection and/or Processing – Sheetal Shinde, Sham Tambe, Pranali Jadhav, Kiran Lokhande,; Analysis and/or Interpretation – Asha Thomas, Ravindra Wavhale; Literature Search – Sheetal Shinde, Sham Tambe; Writing – Asha Thomas, Sheetal Shinde, Pranali Jadhav; Critical Reviews – Asha Thomas, Ravindra Wavhale
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Thomas, A., Shinde, S., Wavhale, R. et al. In-silico screening of phytomolecules against multiple targets for wound management. In Silico Pharmacol. 12, 19 (2024). https://doi.org/10.1007/s40203-024-00194-4
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DOI: https://doi.org/10.1007/s40203-024-00194-4