Synthesis and molecular docking studies of new substituted indazole derivatives for anti-breast cancer activity

M. Thirupalu Reddy; V. Hanuman Reddy; R. Chenna Krishna Reddy; V. Krishna Reddy; Y. V. Rami Reddy

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Synthesis and molecular docking studies of new substituted indazole derivatives for anti-breast cancer activity

机译：新型取代吲唑衍生物抗乳腺癌活性的合成及分子对接研究

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New substituted indazole derivatives were synthesized and studied their docking properties. Their computational docking analysis supported them as good therapeutic agents to the breast cancer aromatase enzyme and ascertained 5f as potential molecules with good binding affinities varying from -8.0 kcal/mol and formed contacts with the NH1 & NH2 atoms of Arg115 by the distance of 3.3 & 3.2 Ao respectively. Compound 5g and compound 5n has shown similar binding energy of -7.7 kcal/mol. Majority of the compounds shown interaction with active site residues of Arg115 and Met374, respectively.

机译：合成了新的取代吲唑衍生物，并研究了它们的对接性能。他们的计算对接分析支持它们成为乳腺癌芳香化酶的良好治疗剂，并确定5f为具有良好结合亲和力的潜在分子，结合亲和力范围为-8.0 kcal / mol，并与Arg115的NH1和NH2原子形成接触，距离为3.3＆ 3.2分别化合物5g和化合物5n显示出相似的-7.7kcal / mol的结合能。大多数化合物显示分别与Arg115和Met374的活性位点残基相互作用。

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《Der Pharma Chemica: journal for medicinal chemistry, pharmaceutical chemistry and computational chemistry》 |2014年第6期|共7页
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M. Thirupalu Reddy; V. Hanuman Reddy; R. Chenna Krishna Reddy; V. Krishna Reddy; Y. V. Rami Reddy;
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Synthesis and molecular docking studies of new substituted indazole derivatives for anti-breast cancer activity

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