Natural organosulfur compound inhibits cervical cancer cell activity in-vitro and restrict their receptor–gene interactions via computational approach

Abstract Background Cervical cancer is the fourth most common cancer among women which remains a significant global health issue, primarily caused by HPV. Standard treatments include surgery, chemotherapy, radiotherapy, and combination of two. However, drug resistance and cancer recurrence are major issues, associated with the treatment failure of cervical cancer. Brassica and Allium vegetables are the rich sources of organosulfur compounds. Previously, natural organosulfur compounds have been evaluated for their antioxidant, anti-inflammatory, anti-proliferative, and apoptosis-inducing actions in different cancer cell lines. Results Interestingly, allicin substantially reduced cell viability and migration of cervical cancer cells in a dose-dependent manner. Allicin-treated HeLa cells showed an elevated production of cellular and mitochondrial reactive oxygen species, leading to apoptosis induction. Cellular and nuclear morphological changes clearly indicated that allicin induced apoptosis in cervical cancer cells by activation of caspases. Further, molecular docking studies revealed that allicin showed a high binding affinity to ERK, Snail1, and E-cadherin. Stability of allicin in connection to these protein molecules was evaluated using MD simulation by calculating RMSD, RMSF, RoG, and H-bond values. Conclusion Based on experimental evidences and bioinformatic analysis, our findings revealed in-vitro anti-proliferative effects of allicin against cervical cancer cells. However, further, in vivo studies are needed to prove its efficacy in different cancers.