- Synthesis, DFT calculations, biological investigation, molecular docking studies of β-lactam derivatives
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In this study β-lactam derivatives which include 1,3,4-thiadiazole and 1,3,4-oxadiazole structure (8a,b) have been achieved by cyclocondensation reaction. The synthesized compounds were investigated for antioxidant capacity and in vitro antiurease activity. The obtained compounds displayed good-moderate urease inhibiton results in comparison with thiourea, standard drug. Also, frontier molecular orbital analysis, reactivity descriptors (such as ionization energy (I), electron affinity(A), electro negativity(χ), chemical hardnesses (η) and chemical softness (S), chemical potential (μ) and global electrophilicity index (ω)), nonlinear optical properties (NLO) and molecular electrostatic potential (MEP) studied with DFT approach and B3LYP/6–311++G (d,p) level of theory. Nonlinear optical calculations presented that 7b and 8b have very large nonlinear optical activity. In addition, molecular docking studies were performed.
- Mermer,Bayrak,Alyar,Alagumuthu
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- Conventional and microwave irradiated synthesis, biological activity evaluation and molecular docking studies of highly substituted piperazine-azole hybrids
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Azole derivatives (3, 6) obtained starting from 1-(2-methoxyphenyl)piperazine were converted to the corresponding Mannich bases containing β-lactame or flouroquinolone core via a one pot three component reaction. The synthesis of conazole analogues was carried out starting from triazoles by three steps. Reactions were carried out under conventional and microwave mediated conditions. All the newly synthesized compounds were screened for their antimicrobial, enzyme inhibition and antioxidant activity, and most of them displayed good-moderate activity. Binding affinities and non-covalent interactions between enzyme-ligand complexes were predicted with molecular docking method at molecular level. Docking results complemented well the experimental results on α-glucosidase and urease inhibitory effects of the compounds. Higher binding affinities and much more interaction networks were observed for active compounds in contrary to inactive ones. It was predicted with the docking studies that triazole and anisole moieties in the structure of the synthesized compounds contributed to the stabilization of corresponding enzymes through noncovalent interactions.
- Mermer, Arif,Demirci, Serpil,Ozdemir, Serap Basoglu,Demirbas, Ahmet,Ulker, Serdar,Ayaz, Faik Ahmet,Aksakal, Fatma,Demirbas, Neslihan
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p. 995 - 1005
(2017/05/22)
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- Microwave assisted synthesis of some hybrid molecules derived from norfloxacin and investigation of their biological activities
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Norfloxacin was converted to 7-(4-amino-2-fluorophenyl)piperazin derivative (2) via the formation of nitro compound. The synthesis of the norfloxacin derivatives containing 1,3-thiazole or 1,3-thiazolidin moiety was performed from the reaction of 4-chloro
- Mentese, Meltem Yolal,Bayrak, Hacer,Uygun, Yildiz,Mermer, Arif,Ulker, Serdar,Karaoglu, Sengul Alpay,Demirbas, Neslihan
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p. 230 - 242
(2013/10/01)
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- PIPERAZINE DERIVATIVES AS ADRENERGIC RECEPTOR ANTAGONISTS
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The present invention relates to alpha la and/or alpha id adrenergic receptor antagonists of formula (I). Compounds described herein can function as alpha la and/or alpha id adrenergic receptor antagonists and can be used to treat. diseases or disorders m
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Page/Page column 26
(2008/06/13)
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