Cargando…

Identification of novel TMPRSS2 inhibitors for COVID-19 using e-pharmacophore modelling, molecular docking, molecular dynamics and quantum mechanics studies

SARS coronavirus 2 (SARS-CoV-2) has spread rapidly around the world and continues to have a massive global health effect, contributing to an infectious respiratory illness called coronavirus infection-19 (COVID-19). TMPRSS2 is an emerging molecular target that plays a role in the early stages of SAR...

Descripción completa

Detalles Bibliográficos
Autores principales:	Alzain, Abdulrahim A., Elbadwi, Fatima A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Author(s). Published by Elsevier Ltd. 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8516157/ https://www.ncbi.nlm.nih.gov/pubmed/34667827 http://dx.doi.org/10.1016/j.imu.2021.100758

Ejemplares similares

Discovery of novel TMPRSS2 inhibitors for COVID-19 using in silico fragment-based drug design, molecular docking, molecular dynamics, and quantum mechanics studies
por: Alzain, Abdulrahim A., et al.
Publicado: (2022)

Identification of Novel Natural Dual HDAC and Hsp90 Inhibitors for Metastatic TNBC Using e-Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Studies
por: AbdElmoniem, Nihal, et al.
Publicado: (2023)

De Novo Design of Cathepsin B1 Inhibitors as Potential Anti-Schistosomal Agents Using Computational Studies
por: Alzain, Abdulrahim A, et al.
Publicado: (2022)

Discovery of novel natural products as dual MNK/PIM inhibitors for acute myeloid leukemia treatment: Pharmacophore modeling, molecular docking, and molecular dynamics studies
por: Mohamed, Linda M., et al.
Publicado: (2022)

Computational Insights into Natural Antischistosomal Metabolites as SmHDAC8 Inhibitors: Molecular Docking, ADMET Profiling, and Molecular Dynamics Simulation
por: Alzain, Abdulrahim A., et al.
Publicado: (2023)

Repurposing of approved drugs for targeting CDK4/6 and aromatase protein using molecular docking and molecular dynamics studies
por: yousif, Fatima A., et al.
Publicado: (2023)

Identification of Novel Src Inhibitors: Pharmacophore-Based Virtual Screening, Molecular Docking and Molecular Dynamics Simulations
por: Zhang, Yi, et al.
Publicado: (2020)

Identification of New Potential APE1 Inhibitors by Pharmacophore Modeling and Molecular Docking
por: Lee, In Won, et al.
Publicado: (2017)

Modulation of NRF2/KEAP1-Mediated Oxidative Stress for Cancer Treatment by Natural Products Using Pharmacophore-Based Screening, Molecular Docking, and Molecular Dynamics Studies
por: Alzain, Abdulrahim A., et al.
Publicado: (2023)

Pharmacophore elucidation and molecular docking studies on phosphodiesterase-5 inhibitors
por: Radwan, Awwad Abdoh
Publicado: (2015)

Drug repurposing for SARS-CoV-2 main protease: Molecular docking and molecular dynamics investigations
por: Omer, Samia E., et al.
Publicado: (2022)

In silico Discovery of Novel FXa Inhibitors by Pharmacophore Modeling and Molecular Docking
por: Pu, Yinglan, et al.
Publicado: (2017)

Identification of novel acetylcholinesterase inhibitors designed by pharmacophore-based virtual screening, molecular docking and bioassay
por: Jang, Cheongyun, et al.
Publicado: (2018)

Pharmacophore modeling, docking and molecular dynamics simulation for identification of novel human protein kinase C beta (PKCβ) inhibitors
por: Starosyla, Sergiy A., et al.
Publicado: (2022)

Exploiting butyrylcholinesterase inhibitors through a combined 3-D pharmacophore modeling, QSAR, molecular docking, and molecular dynamics investigation
por: Kumar, Sunil, et al.
Publicado: (2023)

Identification of Human Leukotriene A4 Hydrolase Inhibitors Using Structure-Based Pharmacophore Modeling and Molecular Docking
por: Audat, Suaad A., et al.
Publicado: (2020)

Identification of novel STAT3 inhibitors for liver fibrosis, using pharmacophore-based virtual screening, molecular docking, and biomolecular dynamics simulations
por: Rafiq, Huma, et al.
Publicado: (2023)

Identification of Some Promising Heterocycles Useful in Treatment of Allergic Rhinitis: Virtual Screening, Pharmacophore Mapping, Molecular Docking, and Molecular Dynamics
por: Xiaopeng Sun, et al.
Publicado: (2022)

Molecular docking, pharmacophore based virtual screening and molecular dynamics studies towards the identification of potential leads for the management of H. pylori
por: Damale, Manoj G., et al.
Publicado: (2019)

Pharmacophore modeling, in silico screening, molecular docking and molecular dynamics approaches for potential alpha-delta bungarotoxin-4 inhibitors discovery
por: Kumar, R. Barani, et al.
Publicado: (2015)

Ligand-Based Pharmacophore Modeling, Molecular Docking, and Molecular Dynamic Studies of Dual Tyrosine Kinase Inhibitor of EGFR and VEGFR2
por: Sangande, Frangky, et al.
Publicado: (2020)

Correction: Exploiting butyrylcholinesterase inhibitors through a combined 3-D pharmacophore modeling, QSAR, molecular docking, and molecular dynamics investigation
por: Kumar, Sunil, et al.
Publicado: (2023)

Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics
por: Mohammed, Ahmed O., et al.
Publicado: (2022)

Potential SARS-CoV-2 RdRp inhibitors of cytidine derivatives: Molecular docking, molecular dynamic simulations, ADMET, and POM analyses for the identification of pharmacophore sites
por: M. A. Kawsar, Sarkar, et al.
Publicado: (2022)

Design of Novel Phosphatidylinositol 3-Kinase Inhibitors for Non-Hodgkin’s Lymphoma: Molecular Docking, Molecular Dynamics, and Density Functional Theory Studies on Gold Nanoparticles
por: Ali, Abdalrahim M., et al.
Publicado: (2023)

Pharmacophore-Based Screening, Molecular Docking, and Dynamic Simulation of Fungal Metabolites as Inhibitors of Multi-Targets in Neurodegenerative Disorders
por: Iqbal, Danish, et al.
Publicado: (2023)

In Silico Design of Human IMPDH Inhibitors Using Pharmacophore Mapping and Molecular Docking Approaches
por: Li, Rui-Juan, et al.
Publicado: (2015)

Discovery of Potential Inhibitors of Aldosterone Synthase from Chinese Herbs Using Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Studies
por: Luo, Ganggang, et al.
Publicado: (2016)

Discovery of direct inhibitor of KRAS oncogenic protein by natural products: a combination of pharmacophore search, molecular docking, and molecular dynamic studies
por: Hashemi, Samaneh, et al.
Publicado: (2020)

A Search for Cyclin-Dependent Kinase 4/6 Inhibitors by Pharmacophore-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulations
por: Susanti, Ni Made Pitri, et al.
Publicado: (2021)

Multiple 3D-QSAR modeling, e-pharmacophore, molecular docking, and in vitro study to explore novel AChE inhibitors
por: Jana, Srabanti, et al.
Publicado: (2018)

Molecular Docking and Molecular Dynamics Studies Reveal the Anticancer Potential of Medicinal-Plant-Derived Lignans as MDM2-P53 Interaction Inhibitors
por: Shoaib, Tagyedeen H., et al.
Publicado: (2023)

Quantum mechanical/molecular mechanical and docking study of the novel analogues based on hybridization of common pharmacophores as potential anti-breast cancer agents
por: Asadi, Parvin, et al.
Publicado: (2017)

Discovery of YopE Inhibitors by Pharmacophore-Based Virtual Screening and Docking
por: Ozbuyukkaya, Gizem, et al.
Publicado: (2013)

Search for the Pharmacophore of Histone Deacetylase Inhibitors Using Pharmacophore Query and Docking Study
por: Haji Agha Bozorgi, Atefeh, et al.
Publicado: (2014)

In Silico Repositioning of Dopamine Modulators with Possible Application to Schizophrenia: Pharmacophore Mapping, Molecular Docking and Molecular Dynamics Analysis
por: Mejia-Gutierrez, Melissa, et al.
Publicado: (2021)

Pharmacophore feature-based virtual screening for finding potent GSK-3 inhibitors using molecular docking and dynamics simulations
por: Chauhan, Navneet, et al.
Publicado: (2016)

Based on the Virtual Screening of Multiple Pharmacophores, Docking and Molecular Dynamics Simulation Approaches toward the Discovery of Novel HPPD Inhibitors
por: Fu, Ying, et al.
Publicado: (2020)

In Silico Exploration of Novel Tubulin Inhibitors: A Combination of Docking and Molecular Dynamics Simulations, Pharmacophore Modeling, and Virtual Screening
por: Hadizadeh, Farzin, et al.
Publicado: (2022)

Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Discovery of Novel Akt2 Inhibitors
por: Fei, Jia, et al.
Publicado: (2013)

Cannot write session to /tmp/vufind_sessions/sess_fgv93oi78pkpibppuictbt2b0g