Design and Synthesis of Novel Indolizine Analogues as COX-2 Inhibitors: Computational Perspective and in vitro Screening

Sandeep Chandrashekharappa; Venugopala Katharigatta Narayanaswamy; Khedr Mohammed A.; Padmashali Basavaraj; Kulkarni Rashmi Sanganna; Venugopala Rashmi; Odhav Bharti

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Design and Synthesis of Novel Indolizine Analogues as COX-2 Inhibitors: Computational Perspective and in vitro Screening

机译：作为COX-2抑制剂的新型吲嗪类似物的设计与合成：计算透视和体外筛选

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Design and synthesis of a new series of ethyl 7-methoxy-2-substituted-3-(substituted benzoyl) indolizine-1-carboxylates 2a-i was achieved and screened for their in vitro inhibitory activity against COX-2 enzyme. Compound 2a and 2c emerged as promising COX-2 enzyme inhibitor with IC50 of 6.56 and 6.94 mu M respectively from the synthesized series when compared to Celecoxib and Indomethacin as selective and nonselective standards, respectively. Computational docking study identified the possible reasons for such activity that may be due to the cis configuration of the indolizines that resulted in the most stable conformation similar to that of Indomethacin.

机译：达到新的7-甲氧基-2-取代-3-（取代的苯甲酰基）吲嗪-1-羧酸酯2A-1的设计和合成，并筛选其对COX-2酶的体外抑制活性。与Celecoxib和Indomethacin相比，分别与合成系列分别作为有选择性和非选择性标准的合成系列的合成系列具有6.56和6.94μm的有前途的COX-2酶抑制剂。计算对接研究确定了这种活动的可能原因，这可能是由于吲哚的CIS构型，导致与吲哚美辛相似的最稳定的构象。

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来源
《Indian Journal of Pharmaceutical Education & Research》 |2017年第3期|共9页
作者
Sandeep Chandrashekharappa; Venugopala Katharigatta Narayanaswamy; Khedr Mohammed A.; Padmashali Basavaraj; Kulkarni Rashmi Sanganna; Venugopala Rashmi; Odhav Bharti;
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作者单位

GKVK TIFR NCBS Inst Stem Cell Biol &

Regenerat Med Bellary Rd Bangalore 560065 Karnataka;

Durban Univ Technol Dept Biotechnol &

Food Technol ZA-4001 Durban South Africa;

King Faisal Univ Dept Pharmaceut Sci Coll Clin Pharm Al Hasa 31982 Saudi Arabia;

Sahyadri Sci Coll Autonomous Dept Chem Shimoga 577203 India;

Jain Univ Dept Chem Bangalore 560019 Karnataka India;

Univ KwaZulu Natal Dept Publ Hlth Med Howard Coll Campus ZA-4001 Durban South Africa;

Durban Univ Technol Dept Biotechnol &

Food Technol ZA-4001 Durban South Africa;

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原文格式 PDF
正文语种 eng
中图分类药学;
关键词
Cox-2 Inhibition; Indolizine Analogues; Synthesis; Characterization; Molecular Docking;

机译：COX-2抑制;吲嗪类似物;合成;表征;分子对接;

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1. Design and Synthesis of Novel Indolizine Analogues as COX-2 Inhibitors: Computational Perspective and in vitro Screening [J] . Sandeep Chandrashekharappa, Venugopala Katharigatta Narayanaswamy, Khedr Mohammed A., Indian Journal of Pharmaceutical Education & Research . 2017,第3期

机译：作为COX-2抑制剂的新型吲嗪类似物的设计与合成：计算透视和体外筛选
2. Pyrazole-chalcone derivatives as selective COX-2 inhibitors: design, virtual screening, and in vitro analysis [J] . Macarini Anelise F., Sobrinho Thales U. C., Rizzi Gerusa W., Medicinal chemistry research: an international journal for rapid communications on design and mechanisms of action of biologically active agents . 2019,第8期

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Design and Synthesis of Novel Indolizine Analogues as COX-2 Inhibitors: Computational Perspective and in vitro Screening

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