Fanny C. Olowosaga, Moriam Dasola Adeoye, Samson Olusegun Afolabi, Abel Kolawole Oyebamiji, Sunday Adewale Akintelu, Oluwakemi Ebenezer, Emmanuel T. Akintayo, Cecilia Oluwadunsin Akintayo, Oluwaseun E. Agboola, Ojo Olamiposi Aduroja, Bunmi Regina Bankole, Damilola O. Owofade, Oluyemisi Omotayo Omonije, Banjo Semire
Cancer continues to pose a significant health threat due to the rapid development of drug resistance. To tackle this issue, compounds derived from Morpho Butterfly Wings were assessed for their potential anti-cancer properties using computational methods. Quantum chemical optimization was conducted using density functional theory, and receptor interactions were evaluated through induced-fit docking and molecular dynamics simulations. The findings indicated that 3,8-dimethoxy-2,7-dihydrobenzo[1,2,3-cd:4,5,6-c'd']diindole-4,5,9,10-tetraone (compound 4) exhibited a heightened electron-donating ability due to its narrow HOMO–LUMO gap, while 3,8-dinitro-2,7-dihydrobenzo[1,2,3-cd:4,5,6-c'd']diindole-4,5,9,10-tetraone (compound 6) showed a strong electron-accepting characteristic with its minimal LUMO energy. Additionally, the docking studies identified compound 6 as the leading potential inhibitor, which led to its selection for molecular dynamics simulations; however, the subsequent binding free energy assessments, along with RMSD and RMSF evaluations, demonstrated that it possessed lower dynamic stability and a reduced binding affinity compared to the reference compound, Doxorubicin.