Cargando…

Cheminformatics-Based Discovery of Potential Chemical Probe Inhibitors of Omicron Spike Protein

During the past two decades, the world has witnessed the emergence of various SARS-CoV-2 variants with distinct mutational profiles influencing the global health, economy, and clinical aspects of the COVID-19 pandemic. These variants or mutants have raised major concerns regarding the protection pro...

Descripción completa

Detalles Bibliográficos
Autores principales:	Khan, Salman Ali, Khan, Alamgir, Zia, Komal, Shawish, Ihab, Barakat, Assem, Ul-Haq, Zaheer
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9498999/ https://www.ncbi.nlm.nih.gov/pubmed/36142242 http://dx.doi.org/10.3390/ijms231810315

Ejemplares similares

Deciphering the Impact of Mutations on the Binding Efficacy of SARS-CoV-2 Omicron and Delta Variants With Human ACE2 Receptor
por: Khan, Alamgir, et al.
Publicado: (2022)

Discovery of Potential Chemical Probe as Inhibitors of CXCL12 Using Ligand-Based Virtual Screening and Molecular Dynamic Simulation
por: Haider, Sajjad, et al.
Publicado: (2020)

Probing CAS database as prospective antiviral agents against SARS-CoV-2 main protease
por: Zia, Komal, et al.
Publicado: (2021)

Synthesis and Antiproliferative Activity of a New Series of Mono- and Bis(dimethylpyrazolyl)-s-triazine Derivatives Targeting EGFR/PI3K/AKT/mTOR Signaling Cascades
por: Shawish, Ihab, et al.
Publicado: (2022)

Immunoinformatic approach for the construction of multi-epitopes vaccine against omicron COVID-19 variant
por: Khan, Kanwal, et al.
Publicado: (2022)

Quantum mechanics and 3D-QSAR studies on thienopyridine analogues: inhibitors of IKKβ
por: Ul-Haq, Zaheer, et al.
Publicado: (2020)

3D-QSAR Studies on Barbituric Acid Derivatives as Urease Inhibitors and the Effect of Charges on the Quality of a Model
por: Ul-Haq, Zaheer, et al.
Publicado: (2016)

FAIR chemical structures in the Journal of Cheminformatics
por: Schymanski, Emma L., et al.
Publicado: (2021)

Cheminformatics in Natural Product‐based Drug Discovery
por: Chen, Ya, et al.
Publicado: (2020)

Reply to “FAIR chemical structure in the Journal of Cheminformatics”
por: Guha, Rajarshi, et al.
Publicado: (2021)

Design, Synthesis and In Vitro Evaluation of Spirooxindole-Based Phenylsulfonyl Moiety as a Candidate Anti-SAR-CoV-2 and MERS-CoV-2 with the Implementation of Combination Studies
por: Barakat, Assem, et al.
Publicado: (2022)

Cheminformatics Bioprospection of Broad Spectrum Plant Secondary Metabolites Targeting the Spike Proteins of Omicron Variant and Wild-Type SARS-CoV-2
por: Aribisala, Jamiu Olaseni, et al.
Publicado: (2022)

Cheminformatics Microservice: unifying access to open cheminformatics toolkits
por: Chandrasekhar, Venkata, et al.
Publicado: (2023)

Editorial: Cheminformatics Approaches in Drug Discovery for Neglected Tropical Diseases
por: Scotti, Luciana, et al.
Publicado: (2021)

Variations in the aerosol index and its relationship with meteorological parameters over Pakistan using remote sensing
por: Khan, Muhammad, et al.
Publicado: (2023)

Implementing cheminformatics
por: Guha, Rajarshi
Publicado: (2019)

Learning cheminformatics
por: Guha, Rajarshi, et al.
Publicado: (2020)

Diversifying cheminformatics
por: Zdrazil, Barbara, et al.
Publicado: (2022)

Natural coumarins from Murraya paniculata as mixed-type inhibitors of cholinesterases: In vitro and in silico investigations
por: Khalid, Asaad, et al.
Publicado: (2023)

Navigating into the Chemical Space of Monoamine Oxidase Inhibitors by Artificial Intelligence and Cheminformatics Approach
por: Kumar, Sunil, et al.
Publicado: (2021)

Cheminformatics-driven discovery of polymeric micelle formulations for poorly soluble drugs
por: Alves, Vinicius M., et al.
Publicado: (2019)

Synthesis and dynamics studies of barbituric acid derivatives as urease inhibitors
por: Barakat, Assem, et al.
Publicado: (2015)

Synthesis, Anti-microbial and Molecular Docking Studies of Quinazolin-4(3H)-one Derivatives
por: Mabkhot, Yahia Nasser, et al.
Publicado: (2014)

Grand challenges for cheminformatics
por: Wild, David J
Publicado: (2009)

The ChemicalToolbox: reproducible, user-friendly cheminformatics analysis on the Galaxy platform
por: Bray, Simon A., et al.
Publicado: (2020)

Exploring the Chemical Space of CYP17A1 Inhibitors Using Cheminformatics and Machine Learning
por: Yu, Tianshi, et al.
Publicado: (2023)

3D‐e‐Chem: Structural Cheminformatics Workflows for Computer‐Aided Drug Discovery
por: Kooistra, Albert J., et al.
Publicado: (2018)

Indigo: universal cheminformatics API
por: Pavlov, D, et al.
Publicado: (2011)

Helping to improve the practice of cheminformatics
por: Guha, Rajarshi, et al.
Publicado: (2017)

School of cheminformatics in Latin America
por: Gonzalez-Ponce, Karla, et al.
Publicado: (2023)

ChemInformatics Model Explorer (CIME): exploratory analysis of chemical model explanations
por: Humer, Christina, et al.
Publicado: (2022)

Cheminformatics Modeling of Gene Silencing for Both Natural and Chemically Modified siRNAs
por: Dong, Xialan, et al.
Publicado: (2022)

Identification of potential TNF-α inhibitors: from in silico to in vitro studies
por: Zia, Komal, et al.
Publicado: (2020)

Managing violence against healthcare personnel in the emergency settings of Pakistan: a mixed methods study
por: Khan, Muhammad Naseem, et al.
Publicado: (2021)

Synthesis of a New Class of Spirooxindole–Benzo[b]Thiophene-Based Molecules as Acetylcholinesterase Inhibitors
por: Barakat, Assem, et al.
Publicado: (2020)

Introduction to the BioChemical Library (BCL): An Application-Based Open-Source Toolkit for Integrated Cheminformatics and Machine Learning in Computer-Aided Drug Discovery
por: Brown, Benjamin P., et al.
Publicado: (2022)

Re-purposing of hepatitis C virus FDA approved direct acting antivirals as potential SARS-CoV-2 protease inhibitors
por: Uddin, Reaz, et al.
Publicado: (2022)

Extraction optimization of medicinally important metabolites from Datura innoxia Mill.: an in vitro biological and phytochemical investigation
por: Fatima, Humaira, et al.
Publicado: (2015)

Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
por: McDonagh, James L., et al.
Publicado: (2014)

Quantum Chemical Computation of Omicron Mutations Near Cleavage Sites of the Spike Protein
por: Adhikari, Puja, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_mlhilnhgttidhea7mut8vta7c8