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1.
Artigo em Inglês | IMSEAR | ID: sea-166209

RESUMO

In present studies a series of novel 1,8-Naphthyridine derivatives (3a-3f) have been synthesized using nalidixic acid as a starting material. The structures of the compounds were supported by FT-IR, 1H NMR and Mass spectral data. All the synthesized compounds have been evaluated in vitro for their antibacterial activities against several strains of microbes using agar dilution method. The synthesized compounds had moderate to good antibacterial activity. Molecular docking studies reveal that 1,8-Naphthyridine scaffold shared structural complimentary with DNA Gyrase B. Further, TOPKAT analysis on Ames mutagenicity model had shown that this class of compounds have least probability of showing toxicity on experimental animal models.

2.
Artigo em Inglês | IMSEAR | ID: sea-151048

RESUMO

Drug design is a process which begins with a compound that displays an interesting biological profile and ends with optimizing both the activity profile for the molecule. The process is initiated when the chemist conceives a hypothesis which relates the chemical features of the molecule (or series of molecules) to the biological activity. Study of Quantitative structural activity relationships (QSAR) is an important aspect of computational chemistry for optimizing the structural features to obtain better activity. Present research work focuses on in-silico drug design studies of novel indole derivatives containing pteridine and benzimidazole moieties. These studies include QSAR (Quantitative structure activity relationship) and QSTR (Quantitative Structure Toxicity Relationship) and are carried out using different software’s namely DS Viewer Pro suite, Accord for Excel (v6.1) and TOPKAT (v6.2). All the software’s were obtained from Accelrys Discovery studio. In-silico pharmacokinetic studies implied that these derivatives had no CYP4502D6 inhibitions, no BBB penetration and good oral absorptions. QSTR (Quantitative Structure Toxicity Relationship) studies by using TOPKAT (v6.1) in various computational animal models showed high LD50 values and the compounds are found to be noncarcenogenic.

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