Document Type : Biopharma Hypothesis



Camptothecin (CPT) as anti-tumor quinoline alkaloid drug is demonstrated. In this research, a derivative of camptothecin, Diol camptothecin, was designed. Absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties were computed to achieve appreciate bioavailability and computational chemistry studies performed using AM1 semi-empirical method to establish the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), electrostatic potential map, virtual fourier transform infrared (FTIR), statistical thermodynamics parameters and chemometrics calculations of Diol CPT in terms of pharmacokinetic and physicochemical descriptors relationships. The obtained results showed that Diol CPT has optimum pharmacological parameters including lack of CYP450 inhibitory and low toxicity.