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screening of potential compounds from begonia genus as 3CL protease (3Cl pro) SARS-CoV-2 inhibitors.
J Public Health Afr
March 2023
Faculty of Science, Department of Pharmacy, University of Tadulako, Palu, Indonesia.
Background: The emergence of Coronavirus disease (COVID-19) has been declared a pandemic and made a medical emergency worldwide. Various attempts have been made, including optimizing effective treatments against the disease or developing a vaccine. Since the SARS-CoV-2 protease crystal structure has been discovered, searching for its inhibitors by technique becomes possible.
View Article and Find Full Text PDFReceptor-Based Pharmacophore Modelling of a series of ligands used as inhibitors of the SARS-CoV-2 virus by complementary theoretical approaches, molecular docking, and reactivity descriptors.
F1000Res
September 2024
Departamento de Química-Física, Universidad de Cadiz, Cádiz, Andalusia, Spain.
A identified in 2019, - - , has a pandemic of respiratory , called - Most people with COVID-19 experience mild to moderate symptoms and recover without the need for special treatments. The SARS‑CoV‑2 RNA‑dependent RNA polymerase (RdRp) plays a crucial role in the viral life cycle. The active site of the RdRp is a very accessible region, so targeting this region to study the inhibition of viral replication may be an effective therapeutic approach.
View Article and Find Full Text PDFRepurposing of FDA-approved drugs as potential inhibitors of the SARS-CoV-2 main protease: Molecular insights into improved therapeutic discovery.
Comput Biol Med
March 2022
Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Berhampur, Odisha, 760010, India. Electronic address:
With numerous infections and fatalities, COVID-19 has wreaked havoc around the globe. The main protease (Mpro), which cleaves the polyprotein to form non-structural proteins, thereby helping in the replication of SARS-CoV-2, appears as an attractive target for antiviral therapeutics. As FDA-approved drugs have shown effectiveness in targeting Mpro in previous SARS-CoV(s), molecular docking and virtual screening of existing antiviral, antimalarial, and protease inhibitor drugs were carried out against SARS-CoV-2 Mpro.
View Article and Find Full Text PDFThe coronavirus disease 2019 main protease inhibitor from (Burm. f) Ness.
J Adv Pharm Technol Res
October 2020
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia.
The coronavirus disease 2019 (COVID-19) pandemic has attracted worldwide attention. (Burm. f) Ness (AP) is naturally used to treat various diseases, including infectious diseases.
View Article and Find Full Text PDFComputational drug discovery and repurposing for the treatment of COVID-19: A systematic review.
Bioorg Chem
January 2021
Research Center for Immunodeficiencies, Children's Medical Center, Tehran University of Medical Sciences, Tehran, Iran; Department of Immunology, School of Medicine, Tehran University of Medical Sciences, Tehran, Iran; Network of Immunity in Infection, Malignancy and Autoimmunity (NIIMA), Universal Scientific Education and Research Network (USERN), Tehran, Iran. Electronic address:
Background: Since the beginning of the novel coronavirus (SARS-CoV-2) disease outbreak, there has been an increasing interest in finding a potential therapeutic agent for the disease. Considering the matter of time, the computational methods of drug repurposing offer the best chance of selecting one drug from a list of approved drugs for the life-threatening condition of COVID-19. The present systematic review aims to provide an overview of studies that have used computational methods for drug repurposing in COVID-19.
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