02920nas a2200265 4500008004100000245009600041210006900137260001400206300001300220490000700233520208500240653002402325653000902349653002202358653001702380653002302397653001802420100002002438700002002458700002902478700002502507700002002532700003602552856006602588 2025 eng d00aIn vitro and Computational Studies of Compounds from Coleus amboinicus against Osteosarcoma0 aIn vitro and Computational Studies of Compounds from Coleus ambo cJune 2025 a997-10040 v173 a

Background: Osteosarcoma (OS) is among the most prevalent primary bone cancers, predominantly affecting children and adolescents. The average prevalent rate of osteosarcoma is 4.3 per million in males and 3.4 per million in females. Osteosarcoma poses diagnostic challenges due to the often-subtle clinical manifestations. Objectives: To investigate bioactive compounds in Coleus amboinicus Leaves (CAL) using computational methods and predict, their potential interactions with osteosarcoma cell surface receptors to explore therapeutic possibilities. Materials and Methods: The extract obtained from CAL was analyzed using a phytochemical assay, Fourier-Transform Infrared (FTIR) spectroscopy, and Gas Chromatography-Mass Spectrometry (GCMS). Molecular docking studies were conducted using Autodock to assess the interactions between the components of the extract and the cell surface receptors of osteosarcoma. The molecular docking experiments assessed the affinity of the phytochemicals to particular proteins that have a significant impact on the cell surface receptors of osteosarcoma. The pharmacokinetic characteristics of the drugs were assessed by examining their ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiles. Results: The computer study identified multiple phytochemicals derived from CAL with substantial binding affinity to the proteins of osteosarcoma cell surface receptors. These substances include beta-D-Glucopyranose, 4-O-beta-D-galactopyranosyl, Hexanoic acid, 1-methylethyl ester, and Paromomycin. The ADMET analysis revealed that most of the discovered drugs possess favorable pharmacokinetic features and are anticipated to have low toxicity. Conclusion: Molecular docking revealed bioactive compounds with strong binding affinity to these receptors, indicating their potential inhibitory effects on cancer cell proliferation. Further research is required to provide comprehensive validation and clinical development.

10aBioactive compounds10aGCMS10aMolecular docking10aOsteosarcoma10aPhytochemical test10aPlant extract1 aBehera, Archana1 aRahman, Raeesha1 aJoshua, Benjamin, Vinodh1 aRyntathiang, Iadalin1 aPrasad, Monisha1 aJothinathan, Mukesh, Kumar Dhar uhttps://www.phcogres.com/article/2025/17/3/105530pres20252178