Packialakshmi Ponnusamy, Gobinath Perumal, Ali Daoud, Alarifi Saud, Alsaiari Norah Salem, Idhayadhulla Akbar, Surendrakumar Radhakrishnan
PG & Research, Department of Chemistry, Nehru Memorial College, Affiliated Bharathidasan University, Puthanamapatti, Tamilnadu 621007, India.
Department of Zoology, College of Sciences, King Saud University (KSU), P.O. Box 2455, Riyadh 11451, Saudi Arabia.
Polymers (Basel). 2021 Mar 26;13(7):1046. doi: 10.3390/polym13071046.
Chitosan is broadly used as a biological material since of its excellent biological activities. This work describes investigations of chitosan interaction with SARS-CoV-2, which is occupied by human respiratory epithelial cells through communication with the human angiotension-converting enzyme II (ACE2). The β-chitosan derivatives are synthesized and characterized by FT-IR, nuclear magnetic resonance (H and C NMR), mass spectrometry, X-ray diffraction, TGA, DSC, and elemental analysis. The β-chitosan derivatives were screened for cytotoxic activity against the HepG2 and MCF-7 (breast) cancer cell lines. Compound h (GI 0.02 µM) is moderately active against the HepG2 cancer cell line, and Compound c is highly active (GI 0.01 µM) against the MCF-7 cancer cell line. In addition, chitosan derivatives (a-j) docking against the SARS coronavirus are found by in-silico docking analysis. The findings show that compound c exhibits notable inhibition ability compared with other compounds, with a binding energy value of -7.9 kcal/mol. Based on the molecular docking results, the chitosan analog is proposed to be an alternative antiviral agent for SARS-CoV2.
壳聚糖因其优异的生物活性而被广泛用作生物材料。这项工作描述了壳聚糖与严重急性呼吸综合征冠状病毒2（SARS-CoV-2）相互作用的研究，SARS-CoV-2通过与人血管紧张素转换酶II（ACE2）相互作用而占据人呼吸道上皮细胞。合成了β-壳聚糖衍生物，并通过傅里叶变换红外光谱（FT-IR）、核磁共振（H和C NMR）、质谱、X射线衍射、热重分析（TGA）、差示扫描量热法（DSC）和元素分析对其进行了表征。筛选了β-壳聚糖衍生物对肝癌细胞系HepG2和乳腺癌细胞系MCF-7的细胞毒性活性。化合物h（半数生长抑制浓度为0.02 μM）对HepG2癌细胞系具有中等活性，化合物c对MCF-7癌细胞系具有高活性（半数生长抑制浓度为0.01 μM）。此外，通过计算机对接分析发现壳聚糖衍生物（a-j）与SARS冠状病毒的对接情况。研究结果表明，与其他化合物相比，化合物c表现出显著的抑制能力，结合能值为-7.9千卡/摩尔。基于分子对接结果，提出壳聚糖类似物可作为SARS-CoV2的替代抗病毒药物。
