Abstract Colorectal cancer, prevalent cancer and the cause of millions of fatalities worldwide has several DNA‐, RNA‐, and/or protein‐based molecular biomarkers that can be inhibited by various phytochemicals. Many compounds in rice ( Oryza sativa L.) husk can act as chemopreventive agents against cancer owing to their ability to inhibit these biomarkers. In this study, we identified 17 compounds from the methanolic and n ‐hexane extracts of rice husks using GC‐MS, FTIR, and UV–vis spectroscopy, which have the potential to inhibit the biomarkers for colorectal cancer. Among various colorectal cancer markers, including COX‐2, MMPs, and β‐catenin, c‐Myc stands out as a well‐known oncogene. Despite over four decades of research seeking effective inhibitors, no c‐Myc inhibitors have yet been approved for clinical use. Therefore, the c‐Myc protein (PBD ID: 6M75), was analyzed via molecular docking with identified phytochemicals. Actinobolin (C1) and 9,12,15‐octadecatrienoic acid, methyl ester (C2) was found to exhibit higher binding affinity with the c‐Myc protein, with values of −7.6 and −7.1 kcal/mol, respectively. The stability and stiffness of the docked complexes were determined via molecular dynamics simulation at 100 ns. The two lead complexes were stable in the RMSD, Rg, SASA, RMSF, and hydrogen bond analyses compared to the Apo protein, with slight fluctuations. The MMPBSA binding free energy revealed that the C2 complex was more sustainable than C1, whereas superimposition indicated that both complexes maintained their stability and did not undergo conformational changes during the simulation period. According to the ADMET and other techniques that are commonly used in drug design studies, all lead compounds were pharmacologically competent and actinobolin and 9,12,15‐octadecatrienoic acid, methyl ester were identified as promising targets for colorectal cancer treatment. However, the potential of these compounds must be further explored through comprehensive in vitro and in vivo experiments to confirm their efficacy.
Afrose et al. (Fri,) studied this question.