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首页> 外文期刊>RSC Advances >Molecular modeling studies and in vitro screening of dihydrorugosaflavonoid and its derivatives against Mycobacterium tuberculosis
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Molecular modeling studies and in vitro screening of dihydrorugosaflavonoid and its derivatives against Mycobacterium tuberculosis

机译：分子建模研究及二氢酚蛋白脂酚及其衍生物对分枝分枝杆菌的衍生物的体外筛选

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摘要

Novel drug regimens against tuberculosis (TB) are urgently needed and may be developed by targeting essential enzymes of Mtb that sustain the pathogenicity of tuberculosis. In the present investigation, series of compounds (5a-f and 6a-f) based on a naturally occurring rugosaflavonoid moiety were evaluated by in silico molecular modeling studies against -ketoacyl-ACP reductase (MabA) (PDB ID: IUZN) and pantothenate kinase (PanK) (PDB ID: ; 3AF3). Compounds 5a, 5c, 5d, and 6c, which had docking scores of -8.29, -8.36, -8.17 and -7.39 kcal mol(-1), respectively, displayed interactions with MabA that were better than those of isoniazid (-6.81 kcal mol(-1)). Similarly, compounds 5a, 5c, 5d, and 6c, which had docking scores of -7.55, -7.64, -7.40 and -6.7 kcal mol(-1), respectively, displayed interactions with PanK that were comparable to those of isoniazid (-7.64 kcal mol(-1)). Because of their docking scores, these compounds were screened in vitro against Mycobacterium tuberculosis H37Ra (Mtb) using an XRMA protocol. Among the screened compounds, the dihydrorugosaflavonoid derivatives 5a, 5c, and 5d had IC50 values of 12.93, 8.43 and 11.3 g mL(-1), respectively, and exhibited better inhibitory activity than the parent rugosaflavonoid derivatives. The rugosaflavonoid derivative 6c had an IC50 value of 17.57 g mL(-1). The synthesized compounds also displayed inhibitory activity against the Gram-positive bacteria Bacillus subtilis and Staphylococcus aureus. The present study will be helpful for the further development of these molecules into antitubercular lead candidates.
机译：新颖药物疗法针对结核病（TB）是迫切需要的，并且可以通过靶向维持结核病的病原性的Mtb的关键酶进行开发。在本研究中，基于天然存在的rugosaflavonoid部分的化合物（5A-f和6A-F）的序列通过在硅片分子建模研究评估针对酮脂酰-ACP还原酶（中MabA）（PDB ID：IUZN）和泛酸激酶（PANK）（PDB ID：; 3AF3）。化合物5A，5C，5D，和6c，其已经对接-8.29，-8.36，-8.17和-7.39千卡摩尔（-1），分别显示与交互的MabA了比那些异烟肼更好（-6.81千卡的分数摩尔（-1））。类似地，化合物5A，5C，5D，和6c，其已对接的-7.55，-7.64，-7.40和-6.7千卡摩尔（-1），分别显示与PANK其比得上那些异烟肼相互作用（分数 - 7.64千卡摩尔（-1））。由于它们的对接得分，这些化合物在体外使用XRMA协议筛选对结核分枝杆菌杆菌H37Ra（MTB）。其中所筛选的化合物中，dihydrorugosaflavonoid衍生物5a中，5c和5d分别具有12.93，8.43和11.3克毫升的IC 50个值（-1），和比母体rugosaflavonoid衍生物表现出更好的抑制活性。所述rugosaflavonoid衍生物6C有17.57克毫升（-1）的IC 50值。合成的化合物也显示抑制活性对抗革兰氏阳性菌枯草芽孢杆菌和金黄色葡萄球菌。本研究将这些分子的进一步发展注入抗结核铅考生有所帮助。

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  • 来源
    《RSC Advances》 |2018年第19期|共10页
  • 作者

    Puranik Ninad V.; Srivastava Pratibha; Swami Sagar; Choudhari Amit; Sarkar Dhiman;

  • 作者单位

    Agharkar Res Inst Bioprospecting Grp GG Agarkar Rd Pune 411004 Maharashtra India;

    Agharkar Res Inst Bioprospecting Grp GG Agarkar Rd Pune 411004 Maharashtra India;

    Natl Chem Lab Organ Chem Div Dr Homi Bhabha Rd Pune 411008 Maharashtra India;

    Natl Chem Lab Organ Chem Div Dr Homi Bhabha Rd Pune 411008 Maharashtra India;

    Natl Chem Lab Organ Chem Div Dr Homi Bhabha Rd Pune 411008 Maharashtra India;

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