Screening Hepatoprotective Effective Components of Leonotis nepetifolia Root Based on the Molecular Docking and its Mechanism Exploring

作者：Bipin Kumar, Jitender K Malik, Surendra Pratap Singh, Gyan Singh · 发表于：Saudi Journal of Medical and Pharmaceutical Sciences · 年份：2025 · DOI：10.36348/sjmps.2025.v11i02.004 · 被引用次数：1 · 研究领域：Phytochemistry and Biological Activities、Phytochemistry and Bioactivity Studies、Drug-Induced Hepatotoxicity and Protection

Background: There is a relatively high prevalence of liver illnesses since the liver is one of the organs most prone to be harmed by interaction with xenobiotics (drugs, alcohol, drug misuse, environmental pollutants, and others). Worldwide and in India, high death rates are associated with cirrhosis, fatty liver, chronic hepatitis, and cancer. One of the most prevalent malignant diseases in humans and the second greatest cause of cancer-related death worldwide, liver cancer is a serious issue, particularly in less developed areas. Different experimental models have been developed to ascertain the mechanisms by which liver lesions arise in light of the rising frequency of liver illnesses. The plant species in the genus Leonotis and family Lamiaceae known as Leonotis nepetifolia, commonly called Klip dagga, Christmas candlestick, or lion's ear, has a variety of pharmacological effects. Method: The primary LNR compounds were docked against the Caspase-3 enzyme using computational methods in the current experiment. The Auto Dock software used a grid-based docking algorithm to determine the bond. Using the Merck Molecular Force Field, 2D structures of compounds were created, transformed to 3D, and then energetically decreased up to an arms gradient of 0.01. (MMFF). Results: LNR found to be effective hepatoprotective agent and their lead molecules effectively binds to be target protein caspase-3 enzyme with binding energy -4.92 & -4.09 kcalmol-1 for chlorogenic acid & gall...