Faculty of Pharmacy, Department of Biochemistry, Erzincan Binali Yıldırım University, Erzincan, Turkey.
Department of Pharmacy Services, Nihat Delibalta Göle Vocational High School, Ardahan University, Ardahan, Turkey.
J Biomol Struct Dyn. 2021 Mar;39(5):1672-1680. doi: 10.1080/07391102.2020.1736631. Epub 2020 Mar 9.
Carbonic anhydrases (CAs) are potent dehydration of carbonic acid and catalyst of the reversible hydration of carbon dioxide. Here, CA I and CA II was purified from human erythrocytes using the simple chromatographic method and determined the interactions between some calcium channel blockers and the enzymes. Molecular docking studies were performed these compounds. It was found that calcium channel blockers (nimodipine, nilvadipine, nitrendipine, isradipine, and nifedipine) exhibit potential inhibitor properties for hCA I and hCA II. values of hCA I were in the range of 9.24-58.00 μM, and constants were in the range of 7.60 ± 2.68-35.92 ± 16.01 μM. values of hCA II were in the range of 70.00-138.60 μM, and constants were in the range of 48.30 ± 9.81-162.35 ± 20.47 μM. Nimodipine presented the highest docking score and had competitive inhibition, the benzene and pyridine rings were found to enter the cavity for hCA I. Nifedipine and isradipine did not affect hCA II. Among these drugs, nitrendipine was found to be the most potent inhibitor for hCA I and nimodipine for hCA II. These compounds may be useful for CA inhibitors.Communicated by Ramaswamy H. Sarma.
碳酸酐酶（CA）是碳酸的高效脱水酶和二氧化碳可逆水合作用的催化剂。本文采用简单的色谱法从人红细胞中纯化 CA I 和 CA II，并测定了几种钙通道阻滞剂与酶之间的相互作用。对这些化合物进行了分子对接研究。结果表明，钙通道阻滞剂（尼莫地平、尼伐地平、硝苯地平、异博定和硝苯地平）对 hCA I 和 hCA II 具有潜在的抑制特性。hCA I 的 值在 9.24-58.00 μM 范围内， 常数在 7.60 ± 2.68-35.92 ± 16.01 μM 范围内。hCA II 的 值在 70.00-138.60 μM 范围内， 常数在 48.30 ± 9.81-162.35 ± 20.47 μM 范围内。尼莫地平呈现出最高的对接评分和竞争性抑制，苯环和吡啶环被发现进入 hCA I 的腔。硝苯地平和异博定不影响 hCA II。在这些药物中，尼群地平被发现是 hCA I 的最有效抑制剂，尼莫地平是 hCA II 的抑制剂。这些化合物可能对 CA 抑制剂有用。Ramasesh H. Sarma 通讯。
