Nasir Uddin Mohammad, Samina Ahmed Sayeda, Uzzaman Monir, Nazmul Hassan Knock Md, Shumi Wahhida, Fazal Md Sanaullah Abul, Hossain Bhuyain Md Mosharef
Department of Chemistry, University of Chittagong, Chittagong 4331, Bangladesh.
Department of Microbiology, University of Chittagong, Chittagong 4331, Bangladesh.
Results Chem. 2022 Jan;4:100329. doi: 10.1016/j.rechem.2022.100329. Epub 2022 Mar 16.
This work presented the microwave assisted synthesis of six new 2́-hydroxychalcones and their characterization based on FTIR, UV-Vis, H NMR, and mass spectral analysis. Quantum chemical studies confirmed the structures of prepared chalcones. Antioxidant, antimicrobial and antiviral studies have been performed to evaluate their biological performance. Results of molecular docking of prepared 2́-hydroxychalcones against SARS-CoV-2 (7BQY) main protease disclosed their inhibition which is comparable to standard, remdesivir and better than hydroxychloroquine (HCQ). ADMET prediction revealed them to be non-carcinogenic and relatively safe.
这项工作展示了六种新型2'-羟基查尔酮的微波辅助合成及其基于傅里叶变换红外光谱（FTIR）、紫外可见光谱（UV-Vis）、核磁共振氢谱（¹H NMR）和质谱分析的表征。量子化学研究证实了所制备查尔酮的结构。已进行抗氧化、抗菌和抗病毒研究以评估其生物学性能。所制备的2'-羟基查尔酮针对严重急性呼吸综合征冠状病毒2（SARS-CoV-2，7BQY）主要蛋白酶的分子对接结果表明它们具有抑制作用，其效果与标准药物瑞德西韦相当，且优于羟氯喹（HCQ）。药物代谢动力学（ADMET）预测显示它们无致癌性且相对安全。
