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Benzimidazole tethered thioureas as a new entry to elastase inhibition and free radical scavenging: Synthesis, molecular docking, and enzyme inhibitory kinetics
Journal of Heterocyclic Chemistry ( IF 2.0 ) Pub Date : 2021-06-04 , DOI: 10.1002/jhet.4318 Rabail Ujan 1 , Pervaiz Ali Channar 2 , Aamer Saeed 2 , Qamar Abbas 3 , Hummera Rafique 4, 5 , Saba Ashraf 2 , Mahboob Ali Rind 1 , Abbas Hassan 2 , Anwar Ul‐Hamid 6 , Mubashar Hassan 7 , Hussain Raza 8 , Sung‐Yum Seo 8
Journal of Heterocyclic Chemistry ( IF 2.0 ) Pub Date : 2021-06-04 , DOI: 10.1002/jhet.4318 Rabail Ujan 1 , Pervaiz Ali Channar 2 , Aamer Saeed 2 , Qamar Abbas 3 , Hummera Rafique 4, 5 , Saba Ashraf 2 , Mahboob Ali Rind 1 , Abbas Hassan 2 , Anwar Ul‐Hamid 6 , Mubashar Hassan 7 , Hussain Raza 8 , Sung‐Yum Seo 8
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The porcine pancreatic elastase inhibition and free-radical scavenging play a crucial role in age progression. All the series of 10 newly synthesized benzimidazole thioureas (4a-j) were assessed for elastase inhibition and radical scavenging activity to identify the suitable anti-aging ingredient for cosmetics products. The compounds 4e, 4f, 4g, and 4h showed inhibition better than the standard, while compound 4f showed the most significant elastase inhibition with the IC50 value of 1.318 ± 0.025 μM compared with oleanic acid IC50 13.451 ± 0.014 used ±1.989 and 41.563 ± 0.824, respectively, as standard. Molecular docking studies were performed and the compound 4f showed binding energy of 7.2 kcal/mol. Kinetics studies revealed inhibition of the pancreatic elastase in a competitive manner. The relative binding energy and structure activity relationship (SAR) identified compound 4f as an effective inhibitor of porcine pancreatic elastase. Compounds 4e and 4i showed remarkable free-radical scavenging activity with SC50 values of 26.421.
中文翻译：
苯并咪唑系硫脲作为弹性蛋白酶抑制和自由基清除的新入口：合成、分子对接和酶抑制动力学
猪胰弹性蛋白酶抑制和自由基清除在年龄进展中起着至关重要的作用。评估了所有 10 个新合成的苯并咪唑硫脲 ( 4a-j )系列的弹性蛋白酶抑制和自由基清除活性，以确定适合化妆品产品的抗衰老成分。化合物4e、4f、4g和4h表现出优于标准品的抑制，而化合物4f表现出最显着的弹性蛋白酶抑制，与齐墩果酸IC 50相比IC 50值为1.318 ± 0.025 μM13.451 ± 0.014 分别使用 ±1.989 和 41.563 ± 0.824 作为标准。进行了分子对接研究，化合物4f显示出 7.2 kcal/mol 的结合能。动力学研究显示以竞争方式抑制胰弹性蛋白酶。相对结合能和结构活性关系 (SAR) 确定化合物4f是猪胰弹性蛋白酶的有效抑制剂。化合物4e和4i显示出显着的自由基清除活性，SC 50值为26.421。
更新日期：2021-06-04
中文翻译：
苯并咪唑系硫脲作为弹性蛋白酶抑制和自由基清除的新入口：合成、分子对接和酶抑制动力学
猪胰弹性蛋白酶抑制和自由基清除在年龄进展中起着至关重要的作用。评估了所有 10 个新合成的苯并咪唑硫脲 ( 4a-j )系列的弹性蛋白酶抑制和自由基清除活性，以确定适合化妆品产品的抗衰老成分。化合物4e、4f、4g和4h表现出优于标准品的抑制，而化合物4f表现出最显着的弹性蛋白酶抑制，与齐墩果酸IC 50相比IC 50值为1.318 ± 0.025 μM13.451 ± 0.014 分别使用 ±1.989 和 41.563 ± 0.824 作为标准。进行了分子对接研究，化合物4f显示出 7.2 kcal/mol 的结合能。动力学研究显示以竞争方式抑制胰弹性蛋白酶。相对结合能和结构活性关系 (SAR) 确定化合物4f是猪胰弹性蛋白酶的有效抑制剂。化合物4e和4i显示出显着的自由基清除活性，SC 50值为26.421。
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