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1.
J Biomol Struct Dyn ; 41(6): 2260-2273, 2023 04.
Artigo em Inglês | MEDLINE | ID: mdl-35075979

RESUMO

An array of computational approaches DFT/QSAR/POM methods has been used for a better understanding of drug properties regarding 13 inhibitor derivatives containing either P2 cyclopentane P1 carboxylic acid moiety (1-9) or a P1 cyclopropyl acyl sulfonamide (10-13). To further recognize binding interactions and their activity trends, molecular docking studies were carried out with the use of HCV, which can be used to accurately predict the interactions of ligands with the receptor. The QSAR models are developed through the use of Multiple Linear Regression (MLR) together with Principal Component Analysis (PCA) methods. The statistical results indicate the multiple correlation coefficient R2 = 0.840, which shows favorable estimation stability, as well as showing a significant correlation between the HCV NS3 protease of the studied compounds and their electron-accepting ability. The POM analysis of the Physico-chemical properties of compounds 1-13, shows that they are bearing (O1, O2) and/or (O1, O2, O3) antiviral pockets, whereby all oxygen atoms are Osp2 and bearing negative charges. Similar to the reference ligand (F9K), the most active compound 10 was bound deeply into the binding cavity of NS3 protease making interactions with the residues Gly137, His57, Ala157, and His528. The anti-hepatitis pharmacophore site is similar to the anti-HIV pharmacophore site.Communicated by Ramaswamy H. Sarma.


Assuntos
Antivirais , Hepatite C , Humanos , Antivirais/química , Peptídeo Hidrolases , Simulação de Acoplamento Molecular , Farmacóforo , Inibidores de Proteases/farmacologia , Inibidores de Proteases/química , Proteínas não Estruturais Virais/química , Endopeptidases , Hepacivirus/química
2.
Bioorg Chem ; 120: 105587, 2022 03.
Artigo em Inglês | MEDLINE | ID: mdl-35026560

RESUMO

Inflammation, oxidation, and compromised immunity all increase the dangers of COVID-19, whereas many pharmaceutical protocols may lead to increased immunity such as ingesting from sources containing vitamin E and zinc. A global search for natural remedies to fight COVID-19 has emerged, to assist in the treatment of this infamous coronavirus. Nigella satvia is a world-renowned plant, an esteemed herbal remedy, which can be used as a liquid medicine to increase immunity while decreasing the dangers of acute respiratory distress syndrome. Thymoqinone (TQ), dithymoqinone (DTQ) and thymohydroquinone (THQ), are major compounds of the essential oil contained in N.sativa. A current study aims to discover the antiviral activity of two compounds, Thymohydroquinone and Dithymoquinone, which are synthesized through simple chemical procedures, deriving from thymoquinone, which happens to be a major compound of Nigella sativa. A half-maximal cytotoxic concentration, "CC50", was calculated by MTT assay for each individual drug, The sample showed anti-SARS-CoV-2 activity at non-cytotoxic nanomolar concentrations in vitro with a low selectivity index (CC50/IC50 = 31.74/23.15 = 1.4), whereby Dimthymoquinone shows high cytotoxicity.


Assuntos
Produtos Biológicos , Tratamento Farmacológico da COVID-19 , Nigella sativa , Coronavírus Relacionado à Síndrome Respiratória Aguda Grave , Antivirais/farmacologia , Antivirais/uso terapêutico , Benzoquinonas/farmacologia , Nigella sativa/química , Extratos Vegetais/uso terapêutico , Timol/análogos & derivados
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