PENGARUH SIFAT ELEKTRONIK DAN MOLEKULER TERHADAP AKTIVITAS ANTIMALARIA PADA TURUNAN SULFONYL-PHENYLUREIDO BENZAMIDINES EFFECT OF ELE;CTRONIC AND MOLECULAR PROPERTIES ON THE ANTIMALARIAL ACTIVITY OF SULFONYL-PHENYL-UREIDO BENZAMIDINES DERIVATIVES

Nugroho, Praditya Timor, Ria Armunanto

2015 | Skripsi | FMIPA

Effect of electronic and molecular properties of the antimalarial activity on Sulfonyl-phenyl-ureido benzamidines derivative has been performed. Electronic property used as a descriptors in QSAR analysis is the atomic charge (q) and for molecular properties are log P, dipole moment, surface area, refraktivitas, volume, hidrasi energy, polarisabilitas, and massa. To obtain the descriptors geometry optimizations were performed for Sulfonyl-phenyl-ureido benzamidines derivatives using AM1, PM3, and HF computation methods. Comparing the results of IC50 activity predictions obtained from AM1, PM3, and HF computation method were conducted to determine the accuracy of the proposed structure of the new drug. QSAR analysis results show that the electronic descriptors take more effect on the IC50 in comparison with molecular descriptors. AM1 computational method contributes electronic descriptors results in better IC50 prediction (antimalarial activity) then PM3 and HF computation methods on Sulfonylphenyl- ureido benzamidines derivatives.

Kata Kunci : antimalaria; QSAR; PM3; AM1; HF