辣木籽中的植物化合物靶向 ACE2 并打开刺突糖蛋白以对抗 SARS-CoV-2：一种综合的植物化学和计算方法。
Phytoconstituents from Moringa oleifera fruits target ACE2 and open spike glycoprotein to combat SARS-CoV-2: An integrative phytochemical and computational approach.
机构信息
Department of Biotechnology, Era's Lucknow Medical College & Hospital, Era University, Lucknow, India.
Department of Biochemistry, Era's Lucknow Medical College & Hospital, Era University, Lucknow, India.
出版信息
J Food Biochem. 2022 May;46(5):e14062. doi: 10.1111/jfbc.14062. Epub 2022 Jan 19.
Therapeutic drugs based on natural products for the treatment of SARS-CoV-2 are currently unavailable. This study was conducted to develop an anti-SARS-CoV-2 herbal medicine to face the urgent need for COVID-19 treatment. The bioactive components from ethanolic extract of Moringa oleifera fruits (MOFs) were determined by gas chromatography-mass spectroscopy (GC-MS). Molecular-docking analyses elucidated the binding effects of identified phytocomponents against SARS-CoV-2 spike glycoprotein (PDB ID: 6VYB) and human ACE2 receptor (PDB ID: 1R42) through the Glide module of Maestro software. GC-MS analysis unveiled the presence of 33 phytocomponents. Eighteen phytocomponents exhibited good binding affinity toward ACE2 receptor, and thirteen phytocomponents had a high affinity with spike glycoprotein. This finding suggests that the top 11 hits (Docking score ≥ -3.0 kcal/mol) could inhibit SARS-CoV-2 propagation. Intriguingly, most of the phytoconstituents displayed drug-likeness with no predicted toxicity. However, further studies are needed to validate their effects and mechanisms of action. PRACTICAL APPLICATIONS: Moringa oleifera (MO) also called "drumstick tree" has been used as an alternative food source to combat malnutrition and may act as an immune booster. GC-MS analysis unveiled that ethanolic extract of Moringa oleifera fruits (MOFs) possessed 33 active components of pyridine, aromatic fatty acid, oleic acid, tocopherol, methyl ester, diterpene alcohol, triterpene and fatty acid ester and their derivatives, which have various pharmacological and medicinal values. Virtual screening study of phytocomponents of MOF with human ACE2 receptor and SARS-CoV-2 spike glycoprotein exhibited good binding affinity. Based on molecular docking, the top 11 hits (Docking score ≥-3.0 kcal/mol) might serve as potential lead molecules in antiviral drug development. Intriguingly, most of the phytoconstituents displayed drug-likeness with no predicted toxicity. Thus, MOF might be used as a valuable source for antiviral drug development to combat COVID-19, an ongoing pandemic.
基于天然产物的治疗药物目前可用于治疗 SARS-CoV-2。本研究旨在开发一种抗 SARS-CoV-2 的草药，以应对 COVID-19 治疗的迫切需求。通过气相色谱-质谱联用（GC-MS）确定了辣木叶（MOF）乙醇提取物中的生物活性成分。通过 Maestro 软件的 Glide 模块，分子对接分析阐明了鉴定的植物成分与 SARS-CoV-2 刺突糖蛋白（PDB ID：6VYB）和人 ACE2 受体（PDB ID：1R42）结合的效果。GC-MS 分析揭示了 33 种植物成分的存在。18 种植物成分对 ACE2 受体表现出良好的结合亲和力，13 种植物成分与刺突糖蛋白具有高亲和力。这一发现表明，前 11 个命中（对接得分≥-3.0 kcal/mol）可以抑制 SARS-CoV-2 的传播。有趣的是，大多数植物成分具有类药性，没有预测的毒性。然而，还需要进一步的研究来验证它们的效果和作用机制。实际应用：辣木（MO）也被称为“鼓槌树”，已被用作对抗营养不良的替代食物来源，并且可以作为免疫增强剂。GC-MS 分析揭示，辣木叶（MOF）的乙醇提取物含有 33 种活性成分，包括吡啶、芳香族脂肪酸、油酸、生育酚、甲酯、二萜醇、三萜和脂肪酸酯及其衍生物，具有多种药理和药用价值。MOF 与人类 ACE2 受体和 SARS-CoV-2 刺突糖蛋白的植物成分的虚拟筛选研究显示出良好的结合亲和力。基于分子对接，前 11 个命中（对接得分≥-3.0 kcal/mol）可能成为抗病毒药物开发的潜在先导分子。有趣的是，大多数植物成分具有类药性，没有预测的毒性。因此，MOF 可能被用作抗病毒药物开发的有价值的来源，以对抗当前的大流行 COVID-19。
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