Cargando…

Anticoagulants as Potential SARS-CoV-2 M(pro) Inhibitors for COVID-19 Patients: In Vitro, Molecular Docking, Molecular Dynamics, DFT, and SAR Studies

In this article, 34 anticoagulant drugs were screened in silico against the main protease (M(pro)) of SARS-CoV-2 using molecular docking tools. Idraparinux, fondaparinux, eptifibatide, heparin, and ticagrelor demonstrated the highest binding affinities towards SARS-CoV-2 M(pro). A molecular dynamics...

Descripción completa

Detalles Bibliográficos
Autores principales:	Abo Elmaaty, Ayman, Eldehna, Wagdy M., Khattab, Muhammad, Kutkat, Omnia, Alnajjar, Radwan, El-Taweel, Ahmed N., Al-Rashood, Sara T., Abourehab, Mohammed A. S., Binjubair, Faizah A., Saleh, Mohamed A., Belal, Amany, Al-Karmalawy, Ahmed A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9603561/ https://www.ncbi.nlm.nih.gov/pubmed/36293094 http://dx.doi.org/10.3390/ijms232012235

Ejemplares similares

Investigating the potential anticancer activities of antibiotics as topoisomerase II inhibitors and DNA intercalators: in vitro, molecular docking, molecular dynamics, and SAR studies
por: Farouk, Faten, et al.
Publicado: (2023)

Design and statistical optimisation of emulsomal nanoparticles for improved anti-SARS-CoV-2 activity of N-(5-nitrothiazol-2-yl)-carboxamido candidates: in vitro and in silico studies
por: Al-Karmalawy, Ahmed A., et al.
Publicado: (2023)

Revisiting activity of some glucocorticoids as a potential inhibitor of SARS-CoV-2 main protease: theoretical study
por: Elmaaty, Ayman Abo, et al.
Publicado: (2021)

Investigating the Potential Anti-SARS-CoV-2 and Anti-MERS-CoV Activities of Yellow Necklacepod among Three Selected Medicinal Plants: Extraction, Isolation, Identification, In Vitro, Modes of Action, and Molecular Docking Studies
por: Abd-Alla, Howaida I., et al.
Publicado: (2022)

Molecular docking, molecular dynamics, and in vitro studies reveal the potential of angiotensin II receptor blockers to inhibit the COVID-19 main protease
por: Alnajjar, Radwan, et al.
Publicado: (2020)

Anti-SARS-CoV-2 activities of tanshinone IIA, carnosic acid, rosmarinic acid, salvianolic acid, baicalein, and glycyrrhetinic acid between computational and in vitro insights
por: Elebeedy, Dalia, et al.
Publicado: (2021)

Identification of a New Potential SARS-COV-2 RNA-Dependent RNA Polymerase Inhibitor via Combining Fragment-Based Drug Design, Docking, Molecular Dynamics, and MM-PBSA Calculations
por: El Hassab, Mahmoud A., et al.
Publicado: (2020)

Chemical Constituents, Antioxidant, and Enzyme Inhibitory Activities Supported by In-Silico Study of n-Hexane Extract and Essential Oil of Guava Leaves
por: Aly, Shaza H., et al.
Publicado: (2022)

Metabolomic profile, anti-trypanosomal potential and molecular docking studies of Thunbergia grandifolia
por: El-Nashar, Heba A. S., et al.
Publicado: (2023)

Revisiting Activity of Some Nocodazole Analogues as a Potential Anticancer Drugs Using Molecular Docking and DFT Calculations
por: Khattab, Muhammad, et al.
Publicado: (2021)

A Systematic Review of the Global Intervention for SARS-CoV-2 Combating: From Drugs Repurposing to Molnupiravir Approval
por: Ashour, Nada A, et al.
Publicado: (2022)

Synergistic Effect of Sophora japonica and Glycyrrhiza glabra Flavonoid-Rich Fractions on Wound Healing: In Vivo and Molecular Docking Studies
por: Aly, Shaza H., et al.
Publicado: (2023)

Biological evaluation, docking studies, and in silico ADME prediction of some pyrimidine and pyridine derivatives as potential EGFR(WT) and EGFR(T790M) inhibitors
por: Al-Warhi, Tarfah, et al.
Publicado: (2022)

In silico identification of novel SARS-COV-2 2′-O-methyltransferase (nsp16) inhibitors: structure-based virtual screening, molecular dynamics simulation and MM-PBSA approaches
por: El Hassab, Mahmoud A., et al.
Publicado: (2021)

Design, synthesis and molecular docking of new fused 1H-pyrroles, pyrrolo[3,2-d]pyrimidines and pyrrolo[3,2-e][1, 4]diazepine derivatives as potent EGFR/CDK2 inhibitors
por: Belal, Amany, et al.
Publicado: (2022)

GC/MS Profiling of the Essential Oil and Lipophilic Extract of Moricandia sinaica Boiss. and Evaluation of Their Cytotoxic and Antioxidant Activities
por: Aly, Shaza H., et al.
Publicado: (2023)

Calendulaglycoside A showing potential activity against SARS-CoV-2 main protease: Molecular docking, molecular dynamics, and SAR studies
por: Zaki, Ahmed A., et al.
Publicado: (2021)

Discovery of pyrimidine-tethered benzothiazole derivatives as novel anti-tubercular agents towards multi- and extensively drug resistant Mycobacterium tuberculosis
por: Hemeda, Loah R., et al.
Publicado: (2023)

Ligand-based design, synthesis, computational insights, and in vitro studies of novel N-(5-Nitrothiazol-2-yl)-carboxamido derivatives as potent inhibitors of SARS-CoV-2 main protease
por: Elagawany, Mohamed, et al.
Publicado: (2022)

Synthesis and In Vitro Anticancer Activity of Novel 4-Aryl-3-(4-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridines Arrest Cell Cycle and Induce Cell Apoptosis by Inhibiting CDK2 and/or CDK9
por: Almansour, Basma S., et al.
Publicado: (2023)

β-Blockers bearing hydroxyethylamine and hydroxyethylene as potential SARS-CoV-2 Mpro inhibitors: rational based design, in silico, in vitro, and SAR studies for lead optimization
por: Hamed, Mohammed I. A., et al.
Publicado: (2021)

The journey of antimalarial drugs against SARS-CoV-2: Review article
por: Sarhan, Amany A., et al.
Publicado: (2021)

Anticholinesterase Activity of Budmunchiamine Alkaloids Revealed by Comparative Chemical Profiling of Two Albizia spp., Molecular Docking and Dynamic Studies
por: Hussein, Mai E., et al.
Publicado: (2022)

GC/MS Analysis of Essential Oil and Enzyme Inhibitory Activities of Syzygium cumini (Pamposia) Grown in Egypt: Chemical Characterization and Molecular Docking Studies
por: El-Nashar, Heba A. S., et al.
Publicado: (2021)

Computational Insights on the Potential of Some NSAIDs for Treating COVID-19: Priority Set and Lead Optimization
por: Abo Elmaaty, Ayman, et al.
Publicado: (2021)

Design and Synthesis of New Quinoxaline Derivatives as Potential Histone Deacetylase Inhibitors Targeting Hepatocellular Carcinoma: In Silico, In Vitro, and SAR Studies
por: Ma, Chao, et al.
Publicado: (2021)

Robust antiviral activity of commonly prescribed antidepressants against emerging coronaviruses: in vitro and in silico drug repurposing studies
por: Kutkat, Omnia, et al.
Publicado: (2022)

In Silico Docking, Resistance Modulation and Biofilm Gene Expression in Multidrug-Resistant Acinetobacter baumannii via Cinnamic and Gallic Acids
por: Abdelaziz, Neveen A., et al.
Publicado: (2022)

In silico identification of potential SARS COV-2 2′-O-methyltransferase inhibitor: fragment-based screening approach and MM-PBSA calculations
por: El Hassab, Mahmoud A., et al.
Publicado: (2021)

Fenticonazole nitrate loaded trans-novasomes for effective management of tinea corporis: design characterization, in silico study, and exploratory clinical appraisal
por: Albash, Rofida, et al.
Publicado: (2022)

Novel oxindole/benzofuran hybrids as potential dual CDK2/GSK-3β inhibitors targeting breast cancer: design, synthesis, biological evaluation, and in silico studies
por: Eldehna, Wagdy M., et al.
Publicado: (2020)

Development of novel isatin thiazolyl-pyrazoline hybrids as promising antimicrobials in MDR pathogens
por: Al-Warhi, Tarfah, et al.
Publicado: (2022)

Design, synthesis, in vitro biological assessment and molecular modeling insights for novel 3-(naphthalen-1-yl)-4,5-dihydropyrazoles as anticancer agents with potential EGFR inhibitory activity
por: Eldehna, Wagdy M., et al.
Publicado: (2022)

Multi-stage structure-based virtual screening approach towards identification of potential SARS-CoV-2 NSP13 helicase inhibitors
por: El Hassab, Mahmoud A., et al.
Publicado: (2022)

Development of 2-oindolin-3-ylidene-indole-3-carbohydrazide derivatives as novel apoptotic and anti-proliferative agents towards colorectal cancer cells
por: Eldehna, Wagdy M., et al.
Publicado: (2020)

Synthesis, Biological Evaluation and 2D-QSAR Study of Halophenyl Bis-Hydrazones as Antimicrobial and Antitubercular Agents
por: Abdel-Aziz, Hatem A., et al.
Publicado: (2015)

Delineating a potent antiviral activity of Cuphea ignea extract loaded nano-formulation against SARS-CoV-2: In silico and in vitro studies
por: Mahmoud, Dina B., et al.
Publicado: (2021)

Evaluation of antiviral activity of Carica papaya leaves against SARS-CoV-2 assisted by metabolomic profiling
por: Adel, Amr, et al.
Publicado: (2022)

Marine-Inspired Bis-indoles Possessing Antiproliferative Activity against Breast Cancer; Design, Synthesis, and Biological Evaluation
por: Eldehna, Wagdy M., et al.
Publicado: (2020)

Synthesis and in vitro anticancer activity of certain novel 1-(2-methyl-6-arylpyridin-3-yl)-3-phenylureas as apoptosis-inducing agents
por: Eldehna, Wagdy M., et al.
Publicado: (2019)

Cannot write session to /tmp/vufind_sessions/sess_87o8pif5b61mkq04u356t3leje