Comparative study of ۲-octyl cyanoacrylate and Hyaluronic acid effects on trypsin protein using molecular docking method in wound healing process

سال انتشار: 1401
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 217

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شناسه ملی سند علمی:

WTRMED09_075

تاریخ نمایه سازی: 23 مرداد 1402

چکیده مقاله:

Introduction: Trypsin is an enzyme in the first section of the small intestine that starts the digestion of protein molecules by cutting these long chains of amino acids into smaller pieces. Trypsin: chymotrypsin is a widely used oral proteolytic enzyme combination to hasten repair of traumatic, surgical, and orthopedic injuries. It shows high bioavailability without losing its biological activities as an anti-inflammatory, anti-edematous, fibrinolytic, antioxidant, and anti-infective agent. ۲-Octyl cyanoacrylate is a cyanoacrylate ester typically used as a wound closure adhesive (under the brand name Dermabond). When the ۲-octyl cyanoacrylate monomers are exposed to anions, provided either by moisture from the skin or exudate, they quickly polymerize causing an exothermic reaction binding to the most superficial layer of epithelium. The seal formed by the cyanoacrylate is water tight allowing for the wound to heal uninterrupted. Hyaluronic acid (abbreviated HA; conjugate base hyaluronate), also called hyaluronan, is an anionic, nonsulfated glycosaminoglycan distributed widely throughout connective, epithelial, and neural tissues. As a major component of the extracellular matrix, hyaluronic acid has a key role in tissue regeneration, inflammation response, and angiogenesis, which are phases of wound repair. In this descriptive-analytical study, we investigate ۲-octyl cyanoacrylate and Hyaluronic acid effects on trypsin protein using molecular docking method.Material and method: In this study, we used pubchem.ncbi.nlm.nih.gov, www.drugbank.com,and www.uniprot.org to examine ۲-octyl cyanoacrylate and Hyaluronic acid. Also, software ViewerLite, AutoDockTools-۱.۵.۶, Chimera ۱.۱۵ and PyRx were used.Result: After performing molecular docking separately for ۲-octyl cyanoacrylate and Hyaluronic acid, we found that conformation ۱ of Hyaluronic acid with negative binding affinity and RMSD had a better effect on trypsin protein in wound healing process. Discussion: Molecular docking is one of the most common methods in drug design due to its ability to predict the binding and incorporation of small molecular ligands into the appropriate binding site. Determining the binding properties and behavior plays an important role in the rational design of drugs as well as elucidating the basic biochemical processes. In the end, considering the high effectiveness and docking results, it can be concluded that conformation ۱ of Hyaluronic acid with negative binding affinity and RMSD had a better effect on trypsin protein in wound healing process.

نویسندگان

Bahareh Mohammadi

Department of Cellular and Molecular Biology, Faculty of Biological Science, North TehranBranch, Islamic Azad University, Tehran, Iran

Farnoosh Ahmadi

Department of Cellular and Molecular Biology, Faculty of Biological Science, North TehranBranch, Islamic Azad University, Tehran, Iran

Mina Sadat Naderi

Department of Biophysics, Faculty of Biological Sciences, North Tehran Branch, IslamicAzad University, Tehran, Iran

Bahareh Mohammadi

دانشجوی دکتری