Structure-Based Virtual Screening of Tumor Necrosis Factor-&#945; Inhibitors by Cheminformatics Approaches and Bio-Molecular Simulation.

Halim, Sobia Ahsan; Sikandari, Almas Gul; Khan, Ajmal; Wadood, Abdul; Fatmi, Muhammad Qaiser; Csuk, René; Al-Harrasi, Ahmed

Structure-Based Virtual Screening of Tumor Necrosis Factor-α Inhibitors by Cheminformatics Approaches and Bio-Molecular Simulation.

Halim, Sobia Ahsan; Sikandari, Almas Gul; Khan, Ajmal; Wadood, Abdul; Fatmi, Muhammad Qaiser; Csuk, René; Al-Harrasi, Ahmed.

Afiliação

Halim SA; Natural and Medical Sciences Research Center, University of Nizwa, Birkat Al-Mouz, Nizwa 616, Sultanate of Oman.
Sikandari AG; Department of Biosciences, COMSATS University Islamabad, Park Road, Chak Shahzad, Islamabad 45600, Pakistan.
Khan A; Natural and Medical Sciences Research Center, University of Nizwa, Birkat Al-Mouz, Nizwa 616, Sultanate of Oman.
Wadood A; Department of Biochemistry, Abdul Wali Khan University Mardan, Khyber Pakhtunkhwa 23200, Pakistan.
Fatmi MQ; Department of Biosciences, COMSATS University Islamabad, Park Road, Chak Shahzad, Islamabad 45600, Pakistan.
Csuk R; Martin-Luther-University Halle-Wittenberg, Organic Chemistry, Kurt-Mothes-Str.2, D-06120 Halle (Saale), Germany.
Al-Harrasi A; Natural and Medical Sciences Research Center, University of Nizwa, Birkat Al-Mouz, Nizwa 616, Sultanate of Oman.

Biomolecules ; 11(2)2021 02 22.

Article em En | MEDLINE | ID: mdl-33671607

Assuntos

Quimioinformática/métodos; Receptores do Fator de Necrose Tumoral/metabolismo; Fator de Necrose Tumoral alfa/antagonistas & inibidores; Simulação por Computador; Dimerização; Desenho de Fármacos; Descoberta de Drogas/métodos; Avaliação Pré-Clínica de Medicamentos/métodos; Humanos; Inflamação; Ligantes; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; Ligação Proteica; Conformação Proteica; Mapeamento de Interação de Proteínas; Bibliotecas de Moléculas Pequenas/química

Palavras-chave

2D-similarity searching; MM-PBSA calculation; absorption; descriptor analysis; distribution; excretion and toxicity (ADMET) prediction; metabolism; molecular docking; molecular dynamics simulation; pharmacophore modelling; tumor necrosis factorα

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Fator de Necrose Tumoral alfa / Receptores do Fator de Necrose Tumoral / Quimioinformática Tipo de estudo: Diagnostic_studies / Prognostic_studies / Screening_studies Limite: Humans Idioma: En Revista: Biomolecules Ano de publicação: 2021 Tipo de documento: Article

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google