Synergistic suppression of cell growth: Phenmiazine derivatives targeting p53 and MDM2 unveiled through hybrid computational method

Lung cancer is the leading cause of mortality in both men and women due to genetic and epigenetic modifications. Our study focuses on fabricating phenmiazine ring leads by a functional group-based drug design to inhibit p53 −7A1W and MDM2–7AU9 proteins responsible for cancer cell growth. One hundred molecules are designed and allowed to bind inside the active site of 7A1W and 7AU9 protein using a glide dock platform and subjected to find MMGBSA. The stability and interaction were confirmed by MD simulation analysis at 100 ns and DFTB chemical stability study. The result gave the best binding energy of −8.16 kcal/mol for aminobenzoic acid substituted molecule and the MD simulation head map illustrates that majorly 9 amino acids form hydrophobic and h-bond interactions. DFTB analysis reveals the energy gaps of 0.0508 signifying stability and lower chemical reactivity of the Phenmiazine ring derivatives. These findings conclude that the Phenmiazine ring derivative will be a better lead molecule to eradicate lung cancer.