应用生物信息学与计算生物学杂志

Computational Simulation of Retinal Angiogenesis Pathway towards the Identification of Effective Therapeutic Target and Screening of Drug Leads from Marine Metabolites

Umadevi Subramanian, Ayyasamy Pudukadu Munuswamy and Rajakumar Sundaram

Retinal angiogenesis is the leading cause of blindness and it is reported that discrete inhibition of proteins namely VEGF, PKCα, SRC, PARP, TGFβ1 and PAI1 would reduce the angiogenesis. This study primarily focused to find out the better therapeutic target among them by analyzing mathematical equations framed for the angiogenesis pathway. The results revealed that the ratio of the EC50 to IC50 was found less with PAI1 than all other targets, so as fewer doses is require achieving better therapeutic effect than that of others. Further, the study was focused to identify the drug leads (inhibitor to PAI1) from marine secondary metabolites. Molecular docking approach was used to identify the required marine metabolites follows screening of drug-likeness properties. The marine algae that contain the chosen drug leads were collected and solvent fractions was obtained and were subjected to cytotoxicity test in HeLa cells.