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J Struct Biol ; 216(2): 108094, 2024 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-38653343

RESUMO

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.


Assuntos
Fármacos Anti-HIV , HIV-1 , Simulação de Acoplamento Molecular , Triazóis , Triazóis/química , Triazóis/farmacologia , Fármacos Anti-HIV/química , Fármacos Anti-HIV/farmacologia , HIV-1/efeitos dos fármacos , Transcriptase Reversa do HIV/antagonistas & inibidores , Transcriptase Reversa do HIV/química , Transcriptase Reversa do HIV/metabolismo , Humanos , Simulação de Dinâmica Molecular , Inibidores da Transcriptase Reversa/química , Inibidores da Transcriptase Reversa/farmacologia , Inibidores da Transcriptase Reversa/toxicidade , Modelos Moleculares , Teoria da Densidade Funcional , Relação Estrutura-Atividade , Alcinos/química , Animais , Ciclopropanos/toxicidade , Benzoxazinas/química , Benzoxazinas/farmacologia
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