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Synthesis, in vitro Anti-HIV-1RT evaluation, molecular modeling, DFT and acute oral toxicity studies of some benzotriazole derivatives.
Jyoti Maiti, Nigam; Ganguly, Swastika; Choowongkomon, Kiattawee; Seetaha, Supaphorn; Saehlee, Siriwan; Aiebchun, Thitinan.
Afiliação
  • Jyoti Maiti N; Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra, Ranchi 835215, Jharkhand, India.
  • Ganguly S; Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra, Ranchi 835215, Jharkhand, India. Electronic address: swastikaganguly@bitmesra.ac.in.
  • Choowongkomon K; Department of Biochemistry, Faculty of Science, Kasetsart University, 50 Pahon - Yothin Road, Chatuchak, Bangkok 10900, Thailand. Electronic address: kiattawee.c@ku.th.
  • Seetaha S; Department of Biochemistry, Faculty of Science, Kasetsart University, 50 Pahon - Yothin Road, Chatuchak, Bangkok 10900, Thailand.
  • Saehlee S; Department of Biochemistry, Faculty of Science, Kasetsart University, 50 Pahon - Yothin Road, Chatuchak, Bangkok 10900, Thailand.
  • Aiebchun T; Department of Biochemistry, Faculty of Science, Kasetsart University, 50 Pahon - Yothin Road, Chatuchak, Bangkok 10900, Thailand.
J Struct Biol ; 216(2): 108094, 2024 Jun.
Article em En | MEDLINE | ID: mdl-38653343
ABSTRACT
This study synthesized and evaluated a series of benzotriazole derivatives denoted 3(a-j) and 6(a-j) for their anti-HIV-1 RT activities compared to the standard drug efavirenz. Notably, compound 3 h, followed closely by 6 h, exhibited significant anti-HIV-1 RT efficacy relative to the standard drug. In vivo oral toxicity studies were conducted for the most active compound 3 h, confirming its nontoxic nature to ascertain the safety profile. By employing molecular docking techniques, we explored the potential interactions between the synthesized compounds (ligands) and a target biomolecule (protein)(PDB ID 1RT2) at the molecular level. We undertook the molecular dynamics study of 3 h, the most active compound, within the active binding pocket of the cocrystallized structure of HIV-1 RT (PDB ID 1RT2). We aimed to learn more about how biomolecular systems behave, interact, and change at the atomic or molecular level over time. Finally, the DFT-derived HOMO and LUMO orbitals, as well as analysis of the molecular electrostatic potential map, aid in discerning the reactivity characteristics of our molecule.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Triazóis / HIV-1 / Fármacos Anti-HIV / Simulação de Acoplamento Molecular Limite: Animals / Humans Idioma: En Ano de publicação: 2024 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Triazóis / HIV-1 / Fármacos Anti-HIV / Simulação de Acoplamento Molecular Limite: Animals / Humans Idioma: En Ano de publicação: 2024 Tipo de documento: Article