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The molecular docking study on interaction several suggested potential drug candidates on COVID-19 disease | ||
| Iranian Journal of Analytical Chemistry | ||
| دوره 11، شماره 2 - شماره پیاپی 22، آذر 2024، صفحه 230-242 اصل مقاله (970.06 K) | ||
| نوع مقاله: Full research article | ||
| شناسه دیجیتال (DOI): 10.30473/ijac.2026.77143.1338 | ||
| نویسندگان | ||
| Daryoush Afzali* 1؛ Behnoosh Bahadori2؛ Zahra Afzali3 | ||
| 1Department of Environment, Institute of Science and High Technology and Environmental Sciences, Graduate University of advanced Technology, Kerman, Iran | ||
| 2Department of Environment, Institute of Science and High Technology and Environmental Sciences, Graduate University of Advanced Technology, Kerman, Iran | ||
| 3Department of Nanotechnology, Graduate University of Advanced Technology, Kerman, Iran | ||
| چکیده | ||
| A novel coronavirus (CoV), SARS-CoV-2 surfaced in late 2019 in Wuhan, China and spread across whole world. We started a study on COVID-19 and several clinical inhibitors, firstly we did molecular simulation on COVID-19 by Gromacs tools. Then simulated conformation was docked with suggested drugs for confirmation docking. The molecular docking results were similar to X-ray crystallography results in protein data bank and the analyses were confirmed by this method. The resulting conformation of the reported drugs with the COVID-19 was used for docking analyses. Furthermore, to study receptor conformation stability, a second MD simulation on complex was performed in an aqueous environment. RMSD for complex showed that the COVID19 conformation did not change in the presence of the suggested drugs. The results of docking showed that estimated free energy of binding, final intermolecular energy and hydrogen bond play an important role in interaction between suggested drugs and COVID-19. The results emerging docking showed that Sofosbuvir, vitamin D and 2aurintricarboxylic acid have been potential to be applied as new COVID-19 anti corona virus drugs. | ||
| کلیدواژهها | ||
| Docking Analyses؛ Molecular Dynamic؛ Simulation | ||
| عنوان مقاله [English] | ||
| مطالعه داکینگ مولکولی جندین دارو با پتانسیل بر هم کنش با ویروس کرونا | ||
| نویسندگان [English] | ||
| داریوش افضلی1؛ | ||
| چکیده [English] | ||
| کرونا ویروس (COV) جدید، 2-SARS-COVID در اواخر سال 2019 در ووهان، چین ظاهر شد و در سراسر جهان گسترش یافت. در این تحقیق، یک مطالعه بر روی COVID-19 و چندین مهارکننده بالینی انجام شده است، ابتدا شبیه سازی مولکولی COVID-19 توسط ابزار Gromacs انجام شد. سپس ترکیبات شبیه سازی شده با داروهای پیشنهادی برای تأیید داکینگ، داک شدند. نتایج داکینگ به مولکولی مشابه نتایج کریستالوگرافی اشعه ایکس در بانک داده پروتئین بود و تجزیه و تحلیل با این روش تأیید شد. ترکیب حاصل از داروهای گزارش شده با COVID-19 برای تجزیه و تحلیل متصل استفاده شد. علاوه بر این، برای مطالعه پایداری ترکیب گیرنده، یک شبیه سازی دوم بر روی مجموعه در یک محیط آبی انجام شد و RMSD به دست آمده برای کمپلکس، نشان داد که ترکیب COVID-19 در حضور داروهای پیشنهادی تغییری نداشته است. نتایج نشان داد که انرژی آزاد اتصال ، انرژی بین مولکولی و پیوند هیدروژنی نقش مهمی در تعامل بین داروهای پیشنهادی و- COVID-19 ایفا می کند. نتایج نشان داد که سوفوسبوویر، ویتامین D و 2aurintricarboxylic اسید به عنوان داروهای ضد ویروس کرونا COVID-19 بیشترین تأثیر را دارند. | ||
| کلیدواژهها [English] | ||
| داکینگ مولکولی, دینامیک مولکولی, شبیه سازی | ||
| مراجع | ||
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