Synthesis, Molecular docking, Antioxidant, Anti-TB, and potent MCF-7 anticancerstudies of Novel Aryl-carbohydrazideanalogues.

IF 1.5 4区医学 Q4 CHEMISTRY, MEDICINAL Current computer-aided drug design Pub Date : 2022-06-10 DOI:10.2174/1573409918666220610162158

Bapu R Thorat, Suraj N. Mali, Rahul R Wagh, Ramesh S Yamgar

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引用次数: 8

Abstract

BACKGROUND Hydrazide-hydrazone based compounds are reported for their wider pharmacological potentials. METHODS In present work, we synthesized 10 new Schiff based-aryl-carbohydrazide (3a-3e) and (4a-4e), analogues and characterized further using standard spectroscopic techniques including NMR, mass and FT-IR. Moreover, all synthesized compounds were subjected for in-vitro anti-TB, anti-microbial, antioxidant and anti-MCF-7 cell line studies. RESULTS Our results suggested that compounds are having strong potencies against studied microbial species (such as 3a, 3b and 3c, (anti-TB activity: MIC value of 1.6 µg/mL; 3c:80.23 % inhibition at 200 µg/mL against MCF-7). Synthesized compounds (3a-3e) and (4a-4e) were also retained with higher docking scores than standards like ciprofloxacin; when studied for their molecular docking analysis against common anti-bacterial (pdb id:1d7u; 3a: -4.909 kcal/mol), common anti-fungal (pdb id:1ai9; 3b: -6.122 kcal/mol) and enoyl acyl reductase enzyme (pdb id:2x22; 3c: docking score: -4.194 kcal/mol)) targets. CONCLUSION Thus, considering promising results for Schiff based-aryl-carbohydrazides, these compounds may emerge as new class for the development of potent anti-microbial agents in near future.

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新型芳基碳酰肼类似物的合成、分子对接、抗氧化、抗结核和有效MCF-7抗癌研究。

肼基化合物因其广泛的药理潜力而被报道。方法本研究合成了10个新的希夫基芳基碳肼(3a-3e)和(4a-4e)及其类似物，并利用核磁共振、质谱和红外光谱等标准光谱技术对其进行了表征。此外，所有合成的化合物都进行了体外抗结核、抗微生物、抗氧化和抗mcf -7细胞系的研究。结果化合物对3a、3b和3c等微生物有较强的抗结核活性，MIC值为1.6µg/mL;3c: 200µg/mL对MCF-7的抑制率为80.23%)。合成的化合物(3a-3e)和(4a-4e)也保留了比环丙沙星等标准更高的对接分数;研究了它们与常见抗菌药物(pdb id:1d7u;3a: -4.909 kcal/mol)，普通抗真菌药(pdb id:1ai9;3b: -6.122 kcal/mol)和烯酰酰基还原酶(pdb id:2x22;3c:对接分数:-4.194千卡/摩尔))目标。结论基于希夫基芳基碳腙化合物的研究前景广阔，有望在不久的将来成为开发高效抗菌药物的新类别。

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来源期刊

Current computer-aided drug design 医学-计算机：跨学科应用

CiteScore

3.70

自引率

5.90%

发文量

审稿时长

>12 weeks

期刊介绍： Aims & Scope Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews, original research articles and letter articles written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, theoretical chemistry; computational chemistry; computer and molecular graphics; molecular modeling; protein engineering; drug design; expert systems; general structure-property relationships; molecular dynamics; chemical database development and usage etc., providing excellent rationales for drug development.