Das Paramita, Gumma Sharanakumar R, Nayak Anjali, Menghani Sunil, Mandhadi Jithendar R, Prabhu Padmavathi P
Department of Pharmaceutical Chemistry, Krupanidhi College of Pharmacy, Bangalore- 560035, Karnataka, India.
Faculty of Pharmaceutical Science, Assam Down Town University, Madhab Path, Panikhaiti, Guwahati, 781026, Assam, India.
Recent Adv Antiinfect Drug Discov. 2024;19(2):148-158. doi: 10.2174/2772434418666230710142852.
One of the most devastating and leading diseases is Tuberculosis (TB), caused by . Even though many synthetic drugs are available in the market, to increase the therapeutic efficacy and reduce toxicity. Isoniazid is the primary drug used in the treatment of tuberculosis.
The main objective of the study is to perform molecular docking studies and synthesize the derivatives of isonicotinamide along with the anti-tubercular activity. The isonicotinamide derivatives (a-j) are prepared using isoniazid, carbon disulphate, methyl cyanide, and benzaldehyde derivatives and characterized by TLC, IR, HNMR, and Mass spectroscopy. The enzyme decaprenylphosphoryl-D-ribose oxidase had good binding capacity with all the ligands revealed in molecular docking studies. studies indicated that all the ligands showed anti-tuberculosis with strain .
The analysis was based on the binding energy and minimum inhibitory concentration (MIC). The highest and lowest binding energy is -4.22 Kcal/mol (f) and -8.45 Kcal/mol (d), and the MIC for compound d was found to be 644.22 nM. Among all the ligands, compound 5d has the most cytotoxic effect and lower IC values and better bioavailability.
This investigation helps in the development of better anti-tubercular therapy.
结核病（TB）是最具破坏性的主要疾病之一，由……引起。尽管市场上有许多合成药物，但为了提高治疗效果并降低毒性。异烟肼是治疗结核病的主要药物。
该研究的主要目的是进行分子对接研究，并合成异烟酰胺衍生物以及抗结核活性。异烟酰胺衍生物（a - j）使用异烟肼、二硫化碳、乙腈和苯甲醛衍生物制备，并通过薄层色谱法（TLC）、红外光谱（IR）、核磁共振氢谱（HNMR）和质谱进行表征。分子对接研究表明，酶法尼基磷酸化-D-核糖氧化酶与所有配体具有良好的结合能力。研究表明，所有配体对……菌株均显示出抗结核作用。
分析基于结合能和最低抑菌浓度（MIC）。最高和最低结合能分别为-4.22千卡/摩尔（f）和-8.45千卡/摩尔（d），化合物d的MIC为644.22纳摩尔。在所有配体中，化合物5d具有最强的细胞毒性作用、较低的IC值和更好的生物利用度。
本研究有助于开发更好的抗结核治疗方法。
