Rational Computational Approaches in Drug Discovery: Potential Inhibitors for Allosteric Regulation of Mutant Isocitrate Dehydrogenase-1 Enzyme in Cancers.

Thamim, Masthan; Agrahari, Ashish Kumar; Gupta, Pawan; Thirumoorthy, Krishnan

Thamim, Masthan; Agrahari, Ashish Kumar; Gupta, Pawan; Thirumoorthy, Krishnan.

Afiliação

Thamim M; Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology, Vellore 632014, Tamil Nadu, India.
Agrahari AK; Translational Health Science and Technology Institute, Faridabad 121001, Haryana, India.
Gupta P; Department of Pharmaceutical Chemistry, Shri Vile Parle Kelavani Mandal's Institute of Pharmacy, Dhule 424001, Maharashtra, India.
Thirumoorthy K; Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology, Vellore 632014, Tamil Nadu, India.

Molecules ; 28(5)2023 Mar 02.

Article em En | MEDLINE | ID: mdl-36903561

Assuntos

Isocitrato Desidrogenase; Neoplasias; Humanos; Isocitrato Desidrogenase/genética; Regulação Alostérica; Glutaratos/química; Mutação; Descoberta de Drogas; Inibidores Enzimáticos/farmacologia

Palavras-chave

2-Hydroxyglutarate; 3D-QSAR; ADME; CADD; cancers; chirality; drug discovery; epigenetics; inhibitors; molecular docking; molecular dynamics simulation; oncometabolite

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Limite: Humans Idioma: En Ano de publicação: 2023 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Limite: Humans Idioma: En Ano de publicação: 2023 Tipo de documento: Article