دورية أكاديمية
Identification of bio-active food compounds as potential SARS-CoV-2 PLpro inhibitors-modulators via negative image-based screening and computational simulations.
العنوان: | Identification of bio-active food compounds as potential SARS-CoV-2 PLpro inhibitors-modulators via negative image-based screening and computational simulations. |
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المؤلفون: | Bhowmick S; Department of Chemical Technology, University of Calcutta, 92 A.P.C. Road, Kolkata, India., AlFaris NA; Nutrition and Food Science, Department of Physical Sport Science, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia. Electronic address: naalfaris@pnu.edu.sa., Zaidan ALTamimi J; Nutrition and Food Science, Department of Physical Sport Science, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia., ALOthman ZA; Chemistry Department, College of Science, King Saud University, Riyadh, Saudi Arabia., Patil PC; Department of Bioinformatics, Rajiv Gandhi Institute of IT and Biotechnology, Bharati Vidyapeeth Deemed University, Pune-Satara Road, Pune, India., Aldayel TS; Nutrition and Food Science, Department of Physical Sport Science, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia., Wabaidur SM; Chemistry Department, College of Science, King Saud University, Riyadh, Saudi Arabia., Saha A; Department of Chemical Technology, University of Calcutta, 92 A.P.C. Road, Kolkata, India. Electronic address: achintya_saha@yahoo.com. |
المصدر: | Computers in biology and medicine [Comput Biol Med] 2022 Jun; Vol. 145, pp. 105474. Date of Electronic Publication: 2022 Apr 01. |
نوع المنشور: | Journal Article; Research Support, Non-U.S. Gov't |
اللغة: | English |
بيانات الدورية: | Publisher: Elsevier Country of Publication: United States NLM ID: 1250250 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-0534 (Electronic) Linking ISSN: 00104825 NLM ISO Abbreviation: Comput Biol Med Subsets: MEDLINE |
أسماء مطبوعة: | Publication: New York : Elsevier Original Publication: New York, Pergamon Press. |
مواضيع طبية MeSH: | SARS-CoV-2* , COVID-19 Drug Treatment*, Aniline Compounds ; Benzamides ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Naphthalenes ; Pandemics |
مستخلص: | Despite significant studies on the COVID-19 pandemic, scientists around the world are still battling to find a definitive therapy against the ongoing severe global health crisis. In this study, advanced computational approaches have been employed to identify bioactive food constituents as potential SARS-CoV-2 PLpro inhibitors-modulators. As a validated antiviral drug target, PLpro has gained tremendous attention for therapeutics developments. Therefore, targeting the multifunctional SARS-CoV-2 PLpro protein, ∼1039 bioactive dietary compounds have been screened extensively through novel techniques like negative image-based (NIB) screening and molecular docking approaches. In particular, the three different models of NIB screening have been generated and used to re-score the dietary compounds based on the negative image which is created by reversing the shape and electrostatics features of PLpro protein's ligand-binding cavity. Further, 100 ns molecular dynamics simulation has been performed and MM-GBSA based binding free energies have been estimated for the final proposed four dietary compounds (PC000550, PC000361, PC000558, and PC000573) as potential inhibitors/modulators of SARS-CoV-2 PLpro protein. Employed computational study outcome also has been compared with respect to the earlier experimentally investigated compound GRL0617 against SARS-CoV-2 PLpro protein, which suggests much greater interaction potential in terms of binding affinity and other energetic contributions for the proposed dietary compounds. Hence, the present study suggests that proposed dietary compounds can be suitable chemical entities for modulating the activity of PLpro protein or can be further utilized for optimizing or screening of novel chemical surrogates, however also needs experimental evaluation for entry in clinical studies for better assessment. (Copyright © 2022 Elsevier Ltd. All rights reserved.) |
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فهرسة مساهمة: | Keywords: Food compounds; MM-GBSA; Molecular docking; Molecular dynamics; SARS-CoV-2 PLpro; Virtual screening |
المشرفين على المادة: | 0 (5-amino-2-methyl-N-((R)-1-(1-naphthyl)ethyl)benzamide) 0 (Aniline Compounds) 0 (Benzamides) 0 (Naphthalenes) |
تواريخ الأحداث: | Date Created: 20220408 Date Completed: 20220519 Latest Revision: 20221216 |
رمز التحديث: | 20240628 |
مُعرف محوري في PubMed: | PMC8973019 |
DOI: | 10.1016/j.compbiomed.2022.105474 |
PMID: | 35395517 |
قاعدة البيانات: | MEDLINE |
تدمد: | 1879-0534 |
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DOI: | 10.1016/j.compbiomed.2022.105474 |