Identification of Potential Cytochrome P450 3A5 Inhibitors: An Extensive Virtual Screening through Molecular Docking, Negative Image-Based Screening, Machine Learning and Molecular Dynamics Simulation Studies.

Islam, Md Ataul; Dudekula, Dawood Babu; Rallabandi, V P Subramanyam; Srinivasan, Sridhar; Natarajan, Sathishkumar; Chung, Hoyong; Park, Junhyung

Islam, Md Ataul; Dudekula, Dawood Babu; Rallabandi, V P Subramanyam; Srinivasan, Sridhar; Natarajan, Sathishkumar; Chung, Hoyong; Park, Junhyung.

Afiliação

Islam MA; 3BIGS Omicscore Private Limited, 909 Lavelle Building, Richmond Circle, Bangalore 560025, India.
Dudekula DB; 3BIGS Omicscore Private Limited, 909 Lavelle Building, Richmond Circle, Bangalore 560025, India.
Rallabandi VPS; 3BIGS Omicscore Private Limited, 909 Lavelle Building, Richmond Circle, Bangalore 560025, India.
Srinivasan S; 3BIGS Omicscore Private Limited, 909 Lavelle Building, Richmond Circle, Bangalore 560025, India.
Natarajan S; 3BIGS Co., Ltd., B-831, Geumgang Penterium IX Tower, Hwaseong 18469, Korea.
Chung H; 3BIGS Co., Ltd., B-831, Geumgang Penterium IX Tower, Hwaseong 18469, Korea.
Park J; 3BIGS Co., Ltd., B-831, Geumgang Penterium IX Tower, Hwaseong 18469, Korea.

Int J Mol Sci ; 23(16)2022 Aug 19.

Article em En | MEDLINE | ID: mdl-36012627

Assuntos

Doenças Cardiovasculares; Inibidores do Citocromo P-450 CYP3A; Simulação de Dinâmica Molecular; Citocromo P-450 CYP3A/metabolismo; Inibidores do Citocromo P-450 CYP3A/química; Humanos; Aprendizado de Máquina; Simulação de Acoplamento Molecular

Palavras-chave

cardiovascular diseases; cytochrome P450 3A5; machine learning; molecular docking; negative image-based screening; virtual screening

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Doenças Cardiovasculares / Simulação de Dinâmica Molecular / Inibidores do Citocromo P-450 CYP3A Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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