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Original Article



Phytochemical profiling and in silico target exploration of hexadecanoic acid from Bergenia ciliata: An integrative approach combining docking, absorption, distribution, metabolism, and excretion, and biological activity studies

Sagar Vishwakarma, Vijeta Chaudhry, Sumit Chand, Soban Prakash, Kajal Singh, Ajay Singh, Rajendra Prasad, Harish Chandra.



Abstract
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Natural products are essential to the development and discovery of new medications because of their abundant supply of bioactive chemicals, which fuel important advancements in medicine. Bergenia ciliata is one of the many ethnomedicinal plants found in the Western Himalayas, which are renowned for its varied medicinal flora. In this investigation, B. ciliata was extracted using methanol after being gathered from the high-altitude areas of Srinagar and Khirsu (Garhwal), Uttarakhand. Numerous phytochemical components were identified in the extract when analyzed using gas chromatography-mass spectrometry. When the agar well diffusion method was used to evaluate antibacterial efficacy, the methanolic extract showed significant inhibitory action, especially against Staphylococcus aureus (20.65 ± 0.49 mm). Notable antibacterial qualities of the extract were demonstrated by all eight tested bacterial strains. In addition, neutral red uptake cytotoxicity assays and 2,2-diphenyl-1-picrylhydrazyl radical scavenging were used to assess the extract’s biological potential. The extract’s IC50 value of 317.9 ± 0.12 μg/mL showed encouraging antioxidant activity. Molecular docking of hexadecanoic acid with six protein targets exhibited varying degrees of affinity and interaction potential across different bacterial proteins. The highest binding affinity observed for Hexadec+4KRA, i.e., −6.4 kcal/mol, suggests its potential as a target for further studies.

Key words: Medicinal plant, Bergenia ciliata, GC-MS analysis, Antioxidant, Cytotoxicity







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