In Silico drug evaluation by molecular docking, ADME studies and DFT calculations of 2-(6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl)-N, N-dipropylacetamide DOI Creative Commons
Veysel Tahiroğlu, Kenan Gören, Mehmet Bağlan

и другие.

BMC Pharmacology and Toxicology, Год журнала: 2025, Номер 26(1)

Опубликована: Июнь 4, 2025

In this study, the structural, electronic, pharmacokinetic, and biological properties of molecule 2-(6-kloro-2-(4-klorofenil)imidazo[1,2-a]piridin-3-il)-N, N-dipropilasetamid (Alpidem), an imidazopyridine derivative anxiolytic known for its high BZ₁ (benzodiazepine-1) receptor affinity low adverse effect profile, were comprehensively investigated by density functional theory (DFT) in-silico methods. The alpidem was optimized using 6-311G(d, p) basis set with B3LYP B3PW91 methods; information on stability chemical reactivity structure obtained via highest occupied molecular orbital (HOMO), lowest unoccupied (LUMO), electrostatic potential (MEP) maps, natural bonding (NBO) analysis, non-linear optical (NLO) properties, Mulliken charge distributions. Comparative analysis two different methods has shown that results are consistent each other provide reliable data. addition, drug similarity, bioavailability score, bioactivity values, absorption, distribution, metabolism, excretion (ADME) profiles Alpidem calculated, it determined pharmacologically favorable properties. Within scope docking analyses, interactions enzymes (PDB ID: 2Z5X 4BDT) associated Alzheimer's disease evaluated. binding energy values - 8.00 kcal/mol (2Z5X) 9.60 (4BDT), respectively, strong affinity, especially 4BDT protein, suggests may be a inhibitor candidate in disease. This multi-level theoretical study demonstrates is repurposing not only as but also neurodegenerative diseases provides important data will shed light experimental studies. show

Язык: Английский

In Silico drug evaluation by molecular docking, ADME studies and DFT calculations of 2-(6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl)-N, N-dipropylacetamide DOI Creative Commons
Veysel Tahiroğlu, Kenan Gören, Mehmet Bağlan

и другие.

BMC Pharmacology and Toxicology, Год журнала: 2025, Номер 26(1)

Опубликована: Июнь 4, 2025

In this study, the structural, electronic, pharmacokinetic, and biological properties of molecule 2-(6-kloro-2-(4-klorofenil)imidazo[1,2-a]piridin-3-il)-N, N-dipropilasetamid (Alpidem), an imidazopyridine derivative anxiolytic known for its high BZ₁ (benzodiazepine-1) receptor affinity low adverse effect profile, were comprehensively investigated by density functional theory (DFT) in-silico methods. The alpidem was optimized using 6-311G(d, p) basis set with B3LYP B3PW91 methods; information on stability chemical reactivity structure obtained via highest occupied molecular orbital (HOMO), lowest unoccupied (LUMO), electrostatic potential (MEP) maps, natural bonding (NBO) analysis, non-linear optical (NLO) properties, Mulliken charge distributions. Comparative analysis two different methods has shown that results are consistent each other provide reliable data. addition, drug similarity, bioavailability score, bioactivity values, absorption, distribution, metabolism, excretion (ADME) profiles Alpidem calculated, it determined pharmacologically favorable properties. Within scope docking analyses, interactions enzymes (PDB ID: 2Z5X 4BDT) associated Alzheimer's disease evaluated. binding energy values - 8.00 kcal/mol (2Z5X) 9.60 (4BDT), respectively, strong affinity, especially 4BDT protein, suggests may be a inhibitor candidate in disease. This multi-level theoretical study demonstrates is repurposing not only as but also neurodegenerative diseases provides important data will shed light experimental studies. show

Язык: Английский

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