In silico Approach for Acute Toxicity Prediction of Selected Phytochemicals from Marigold Flower (Tagetes erecta Linn.) Compared to Antibiotic

Dip Das Dalal, Soumendra Nath Talapatra

Abstract: The present study was attempted an in silico method to screen acute toxicity especially median lethal dose (LD50) values of established phytochemicals marigold flower (Tagetes erecta Linn.) prior to analyze drug compounds. All established phytochemicals especially flavonoids of marigold flower (Tagetes errecta Linn.) and synthetic medicine viz. Ciprofloxacin were taken from available literature The ProTox-II webserver (version, 3.0) was used in this study. The acute toxicity especially median lethal dose (LD50) values of the phytochemicals of this flower and synthetic medicine viz. Ciprofloxacin were predicted. The acute toxicity was predicted as per rat oral LD50 (mg/Kg) values. The prediction of rat oral LD50 value (mg/Kg) in which five phytocompounds such as Kaempferol, Kaempferol-3-O-glucoside, Kaempferitrin, Patuletin and Patulitrin were predicted Class V as may be harmful if swallowed, two phytocompounds viz. Quercetin-7-O-glucoside and Myrecetin-3-O-glucoside and one antibiotic Ciprofloxacin were predicted Class IV as harmful if swallowed, two phytocompounds namely Quercetin and Quercetagetin were predicted Class III as toxic if swallowed while three phytochemicals viz. Lutein, Zeaxanthin and Lutein-5,6-epoxide were predicted Class II as fatal if swallowed. These flavonoids could be suitable phytomedicines as toxicity class of V in the near future. It is suggested that experimental bioassay should be conducted with these flavonoids individually.

Keywords: Acute toxicity, Antibiotic, Flavonoids, In silico, Marigold flower, Phytochemicals, Tagetes errecta, Toxicity prediction

How to Cite?: Dip Das Dalal, Soumendra Nath Talapatra, "In silico Approach for Acute Toxicity Prediction of Selected Phytochemicals from Marigold Flower (Tagetes erecta Linn.) Compared to Antibiotic", Volume 14 Issue 7, July 2025, International Journal of Science and Research (IJSR), Pages: 1405-1409, https://www.ijsr.net/getabstract.php?paperid=SR25722153749, DOI: https://dx.doi.org/10.21275/SR25722153749