Abstract：
Traditional medicines have reportedly treated SARS-CoV-2 infection. Substantial evidence shows that fish oil supplements promote human immune function, suggesting they may lessen susceptibility to SARS-CoV-2 infection and suppress viral replication by inducing interferon. Fish oil was subjected to partition chromatography and separated into two compounds (EP01 and DH01). Isolated compounds were purified and characterized using UV, FTIR, NMR, and mass spectrometry to confirm their identity. Molecular docking was studied on the SARS CoV-2 variants of concern; SARS CoV-2 WT (PDB: 6VXX), SARS CoV-2 Alpha variant (PDB: 7LWS), SARS CoV-2 Delta variant (PDB: 7TOU), SARS CoV-2 Gamma variant (PDB: 7V78), SARS CoV-2 Kappa variant (PDB: 7VX9), and SARS CoV-2 Omicron variant (PDB: 7QO7) and TMPRSS2 (PDB: 7Y0E). Further selected protein-ligand complexes were subjected to 100 ns MD simulations to predict their biological potential in the SARS-CoV-2 treatment. In-vitro biological studies were carried out to support in-silico findings. Isolated compounds EP01 and DH01 were identified as 5-Tridecyltetrahydro-2H-pyran-2-one and 5-Heptadecyltetrahydro-2H-pyran-2-one, respectively. The compound EP01 significantly reduced (93.24 %) the viral RNA copy number with an IC50 of ~8.661 μM. EP01 proved to be a potent antiviral by in-vitro method against the SARS-CoV-2 clinical isolate, making it a promising antiviral candidate, with a single dose capable of preventing viral replication.
摘要：
据报道，传统药物治疗SARS-CoV-2感染。大量证据表明，鱼油补充剂可促进人体免疫功能，提示它们可能通过诱导干扰素降低对SARS-CoV-2感染的易感性并抑制病毒复制。对鱼油进行分配色谱,并分离成两种化合物(EP01和DH01)。分离的化合物进行纯化和表征使用UV，FTIR,NMR,和质谱来确认它们的身份。对关注的SARSCoV-2变体进行了分子对接研究；SARSCoV-2WT（PDB：6VXX），SARSCoV-2Alpha变体（PDB：7LWS），SARSCoV-2Delta变体（PDB：7TOU），SARSCoV-2Gamma变体（PDB：7V78），SARSCoV-2Kappa变体（PDB：7VX9），和SARSCoV-2Omicron变体（PDB：7QO7）和TMPRSS2（PDB：7Y0E）。对进一步选择的蛋白质-配体复合物进行100nsMD模拟，以预测其在SARS-CoV-2治疗中的生物学潜力。进行了体外生物学研究以支持计算机中的发现。分离的化合物EP01和DH01被鉴定为5-十三烷基四氢-2H-吡喃-2-酮和5-十七烷基四氢-2H-吡喃-2-酮，分别。化合物EP01显著降低(93.24%)病毒RNA拷贝数,IC50为~8.661μM。通过体外方法，EP01被证明是针对SARS-CoV-2临床分离株的有效抗病毒药物，使其成为有前途的抗病毒候选药物，单剂量能够防止病毒复制。
