生物信息学
结核分枝杆菌
化学
体外
肺结核
结合亲和力
药品
对接(动物)
药物发现
计算生物学
人类免疫缺陷病毒(HIV)
酶
组合化学
药理学
亲缘关系
生物化学
虚拟筛选
还原酶
结合位点
铅化合物
体外毒理学
人类健康
作者
K. Mohammed Zabiulla,Archakam Ranganatham,Prabodh Ranjan,Shivaraj Yellappa
标识
DOI:10.1134/s107042802460493x
摘要
Tuberculosis (TB) caused by Mycobacterium tuberculosis (Mtb) continues to pose a major global health challenge, resulting in millions of infections and deaths annually. The treatment of TB is complicated by prolonged therapy, drug toxicity, reduced efficacy, and its frequent association with HIV co-infection. The emergence of drug-resistant Mtb strains has led to the failure of first- and second-line therapies, highlighting the urgent need for new antitubercular agents. In this context, hybrid drug design approaches have gained increasing attention. In the present study, a series of novel 3-(3-phenyl-1H-pyrazol-1-yl)-1H-indole derivatives were synthesized and structurally characterized. These compounds were evaluated in vitro against three Mtb strains, including H37Rv. Furthermore, molecular docking studies were conducted to assess the binding interactions and affinities of the synthesized ligands with the enoyl–acyl carrier protein reductase (InhA) enzyme (PDB ID: 4TZK), a validated target for antitubercular therapy.
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