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مقالات فارسیISIکنفرانسهاژورنالها

A Novel Approach in the Synthesis of Indoloquinoline Alkaloid Analogues: Spectroscopic and DFT Exploration, Molecular Docking of COVID-۱۹ and ADMET Properties

محل انتشار: نشریه پیشرفته شیمی، دوره: 7، شماره: 4
سال انتشار: 1403
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 18

فایل این مقاله در 21 صفحه با فرمت PDF قابل دریافت می باشد

استخراج به نرم افزارهای پژوهشی:

لینک ثابت به این مقاله:
https://civilica.com/doc/1977387

شناسه ملی سند علمی:

JR_AJCS-7-4_006

تاریخ نمایه سازی: 29 اردیبهشت 1403

چکیده مقاله:

A succinct total synthesis of an indoloquinoline alkaloid was achieved through a one-pot, two-step process involving a cascade of sodium hydride and aniline, followed by a base-mediated Claisen condensation reaction. Subsequently, the reaction was conducted via microwave-assisted synthesis (MAS), resulting in a good yield of the title compound with eco-friendly methodologies. The structural properties of the synthesized compound were validated using FT-IR, ۱H-NMR, ۱۳C-NMR, and GC-Mass spectral analyses. In addition, FT-IR approaches were employed to compare the vibrational wavenumbers obtained through simulation with experimental wave numbers. Furthermore, DFT calculations were employed to fine-tune the structural parameters and investigate FMOs, Mulliken atomic charges, MEP, and NLO properties, and molecular docking studies evaluated its N۳ binding site of the primary coronavirus protein ۶LU۷. Likewise, the title compound is assessed for its ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties, revealing promising pharmacokinetic profiles devoid of any detected indications of non-toxicity.

کلیدواژه ها:

Claisen condensation ، Indoloquinoline ، In-silico molecular docking ، COVID-۱۹ ، DFT ، ADMET analysis

نویسندگان

M. Vijayarathinam

Department of Chemistry, Government Arts College (Autonomous), Affiliated to Periyar University, Salem, Tamil Nadu, India, ۶۳۶۰۰۷

A. Kannan

Department of Chemistry, Government Arts College (Autonomous), Affiliated to Periyar University, Salem, Tamil Nadu, India, ۶۳۶۰۰۷

P. Akilan

Department of Chemistry, Government Arts College (Autonomous), Affiliated to Periyar University, Salem, Tamil Nadu, India, ۶۳۶۰۰۷

V. Chanrasekaran

Department of Chemistry, Government Arts College (Autonomous), Affiliated to Periyar University, Salem, Tamil Nadu, India, ۶۳۶۰۰۷

T. Gunasekaran

Department of Chemistry, Government Arts College (Autonomous), Affiliated to Periyar University, Salem, Tamil Nadu, India, ۶۳۶۰۰۷

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