SARS‐CoV‐2 led to deadly and adverse impacts in the recent outbreak in 2019 due to the lack of effective treatments. The current study aimed to evaluate the potential of antiviral compounds found in Asian medicinal plants for the inhibition of SARS‐CoV‐2's main protease and spike glycoprotein. An in‐house library of 335 antiviral natural products was prepared from the selected medicinal plants. Following virtual screening of this library against the main protease and spike glycoprotein, top compounds were subjected to downstream analysis for evaluating druggability potential and toxicity analysis. Molecular dynamic simulations were performed to confirm the stability of interactions between the ligands and target proteins. Our analysis demonstrated 67 compounds as dual inhibitors, of which six compounds, including trans‐delta‐viniferin, trans‐E‐viniferin, 3,4‐DHPEA‐EDA (oleacein), oleuropein aglycone, lactucopicrin, and 11β, 13‐dihydro lactucopicrin, fulfilled the drug‐likeness, ADME, and toxicity tests. Out of these, Trans‐delta‐viniferin, Trans‐E‐viniferin, and 3,4‐DHPEA‐EDA (oleacein) showed the highest docking score, revealing a potential role as dual inhibitors. The MD simulation analysis of these lead compounds demonstrated stable interactions with the target proteins. Although additional experimental validations are necessary, our findings indicate that trans‐delta‐viniferin, trans‐E‐viniferin, and 3,4‐DHPEA‐EDA are promising novel dual inhibitors of two critical SARS‐CoV‐2 proteins.

Hira Khalid

Iqra Ahmad

Asifa Sarfraz

Anwar Iqbal

Umar Nishan

Hanna Dib

Riaz Ullah

Sheheryar Sheheryar

Mohibullah Shah

Chemistry & Biodiversity

化学与生物多样性是一个高质量的出版论坛，涵盖了广泛的生物相关主题，面向真正的国际受众。该杂志以完整的原创论文、简短的交流、特邀评论和评论的形式发表关于生物相关化学研究各个方面的特定领域和跨学科贡献。它涵盖了跨越化学和生物科学边界的所有研究领域，最终目标是拓宽我们对自然如何在分子水平上运作的理解。自 2017 年以来，《化学与生物多样性》以仅在线形式出版。

Chemistry and Biodiversity is a high-quality publication forum that covers a wide range of biology-related topics aimed at a truly international audience. The journal publishes original research articles, brief communications, invited reviews, and commentaries on various aspects of chemistry related to biological research, contributing to specific fields and interdisciplinary studies. It encompasses all research areas that cross the boundaries of chemistry and biological sciences, with the ultimate goal of broadening our understanding of how nature operates at the molecular level. Since 2017, Chemistry and Biodiversity has been published exclusively online.

《化学与生物多样性》是一个高质量的出版论坛，涵盖广泛的生物相关主题，面向国际受众。该杂志以完整的原创论文、简短的交流、特邀评论和综述的形式，发表关于生物相关化学研究各个方面的特定领域和跨学科的贡献。它涵盖了跨越化学和生物科学边界的所有研究领域，最终目标是拓宽我们对自然在分子水平上运作的理解。自2017年以来，《化学与生物多样性》仅以在线形式出版。

Category	Quartile
化学	3
化学, 化学综合	3
化学, 生化与分子生物学	4

Screening Asian Medicinal Plants for SARS‐CoV‐2 Inhibitors: A Computational Approach

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Journal Info

Category	Quartile
CHEMISTRY, MULTIDISCIPLINARY	3