Discerning of isatin-based monoamine oxidase (MAO) inhibitors for neurodegenerative disorders by exploiting 2D, 3D-QSAR modelling and molecular dynamics simulation.

Kumar, Sunil; Jayan, Jayalakshmi; Manoharan, Amritha; Benny, Feba; Abdelgawad, Mohamed A; Ghoneim, Mohammed M; El-Sherbiny, Mohamed; Thazhathuveedu Sudevan, Sachithra; Aneesh, T P; Mathew, Bijo

Kumar, Sunil; Jayan, Jayalakshmi; Manoharan, Amritha; Benny, Feba; Abdelgawad, Mohamed A; Ghoneim, Mohammed M; El-Sherbiny, Mohamed; Thazhathuveedu Sudevan, Sachithra; Aneesh, T P; Mathew, Bijo.

Afiliação

Kumar S; Department of Pharmaceutical Chemistry, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi, India.
Jayan J; Department of Pharmaceutical Chemistry, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi, India.
Manoharan A; Department of Pharmaceutical Chemistry, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi, India.
Benny F; Department of Pharmaceutical Chemistry, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi, India.
Abdelgawad MA; Department of pharmaceutical chemistry, College of pharmacy, Jouf university, Sakaka, Saudi Arabia.
Ghoneim MM; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Beni-Suef University, Beni-Suef, Egypt.
El-Sherbiny M; Department of Pharmacy Practice, College of Pharmacy, AlMaarefa University, Saudi Arabia.
Thazhathuveedu Sudevan S; Department of Basic Medical Sciences, College of Medicine, AlMaarefa University, Riyadh, Saudi Arabia.
Aneesh TP; Department of Pharmaceutical Chemistry, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi, India.
Mathew B; Department of Pharmaceutical Chemistry, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi, India.

J Biomol Struct Dyn ; 42(5): 2328-2340, 2024 Mar.

Article em En | MEDLINE | ID: mdl-37261844

Assuntos

Isatina; Doenças Neurodegenerativas; Humanos; Inibidores da Monoaminoxidase/farmacologia; Inibidores da Monoaminoxidase/química; Inibidores da Monoaminoxidase/metabolismo; Relação Quantitativa Estrutura-Atividade; Simulação de Dinâmica Molecular; Simulação de Acoplamento Molecular; Monoaminoxidase/química; Doenças Neurodegenerativas/tratamento farmacológico; Relação Estrutura-Atividade

Palavras-chave

MAO-A; MAO-B; Monoamine oxidase inhibitor; QSAR modelling; molecular docking; molecular dynamics

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Doenças Neurodegenerativas / Isatina Idioma: En Ano de publicação: 2024 Tipo de documento: Article

Texto completo

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PubMed Links

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Doenças Neurodegenerativas / Isatina Idioma: En Ano de publicação: 2024 Tipo de documento: Article