DataSheet1_Bioactive profiling and evaluation of anti-proliferative and anti-cancerous properties of Shivagutika, an Indian polyherbal formulation synchronizing in vitro and in silico approaches.docx

Shivagutika is a polyherbal formulation mentioned in Ayurveda, the oldest system of medicine. The aim of this study was to investigate the anti-breast cancer potential of DCM extract of Shivagutika using MCF-7, MDA-MB-231, and MDA-MB-468. Primarily, various extracts of Shivagutika were prepared and subjected to primary in vitro analysis—total protein, phenolic acid content, and flavonoid content. DCM extract among all the extracts showed the promising results hence, it was subjected to LC-MS/MS analysis to identify the phytochemicals. The same extract was subjected to anti-proliferation assay and anti-cancer assay. It inhibited all the 3 cell lines and increased the activity of Caspase 3, pro-apoptotic protein. Further, to find the potent molecule(s) in silico analysis (molecular docking and molecular dynamics simulation studies) was performed. Sciadopitysin was identified as a potent molecule among all phytochemicals as it interacted with Caspase 3 with a binding energy of −7.2 kcal/mol. MD simulation studies also revealed that Sciadopitysin was stable inside the binding pocket of Caspase 3 by interacting with the amino acids in the catalytic site thereby activating the Caspase 3 levels. By all the above results, Shivagutika could be used as a potent anti-breast cancer agent (specifically DCM extract of Shivagutika) which could decrease the cases of breast cancer in future.

Shivagutika，作为一种在古印度医学体系——阿育吠陀中记载的复合草药配方，其研究目的旨在探究其DCM提取物在MCF-7、MDA-MB-231和MDA-MB-468细胞系中对抗乳腺癌的潜力。首先，制备了Shivagutika的多种提取物，并进行了初步的体外分析，包括总蛋白、酚酸含量和黄酮含量。在所有提取物中，DCM提取物展现出极具潜力的结果，因此，它被用于液相色谱-质谱-质谱联用分析以鉴定其中的植物化学成分。该提取物随后接受了抗增殖试验和抗癌试验，结果显示其能够抑制所有三种细胞系并提高Caspase 3（一种促凋亡蛋白）的活性。此外，为了在计算机模拟中找到具有活性的分子，进行了分子对接和分子动力学模拟研究。在所有植物化学成分中，Sciadopitysin被鉴定为一种具有强大活性的分子，因为它与Caspase 3的结合能为-7.2 kcal/mol。分子动力学模拟研究还揭示了Sciadopitysin通过与Caspase 3催化位点中的氨基酸相互作用，在结合口袋中保持稳定，从而激活Caspase 3水平。综上所述，Shivagutika可作为有效的抗乳腺癌药剂（特别是其DCM提取物），有望在未来降低乳腺癌的发病率。