DFT and MD investigations of the biomolecules of phenothiazine derivatives: interactions with gold and water molecules and investigations in search of effective drug for SARS-CoV-2.

Al-Otaibi, Jamelah S; Mary, Y Sheena; Mary, Shyma; Trivedi, Ravi; Chakraborty, Brahmananda; Yadav, Rohitash; Celik, Ismail; Soman, Sreejit

Al-Otaibi, Jamelah S; Mary, Y Sheena; Mary, Shyma; Trivedi, Ravi; Chakraborty, Brahmananda; Yadav, Rohitash; Celik, Ismail; Soman, Sreejit.

Afiliação

Al-Otaibi JS; Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.
Mary YS; Thushara, Kollam, India.
Mary S; Thushara, Kollam, India.
Trivedi R; Department of Physics, Indian Institute of Technology, Mumbai, India.
Chakraborty B; High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai, India.
Yadav R; Homi Bhabha National Institute, Mumbai, India.
Celik I; Department of Pharmacology, All India Institute of Medical Sciences, Rishikesh, India.
Soman S; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Erciyes University, Kayseri, Turkey.

J Biomol Struct Dyn ; 41(10): 4522-4533, 2023 Jul.

Article em En | MEDLINE | ID: mdl-35470781

Assuntos

Antipsicóticos; COVID-19; Humanos; SARS-CoV-2; Ouro; Ligantes; Fenotiazinas; Simulação de Dinâmica Molecular; Simulação de Acoplamento Molecular

Palavras-chave

DFT; MD simulations; SARS-CoV-2; phenothiazine

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Antipsicóticos / COVID-19 Limite: Humans Idioma: En Ano de publicação: 2023 Tipo de documento: Article

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