TY - JOUR AU - Prakoso, Nurcahyo Iman AU - Hakim, Lukman AU - Hidayati, Nuri PY - 2017/12/31 Y2 - 2024/03/28 TI - Molecular Modeling of An Analog Of Curcumin Compounds Pentagamavunon-0 (PGV-0) And Pentagamavunon-1 (PGV-1) Through Computational Chemistry Methods Ab-Initio HF/4-31G JF - INDONESIAN JOURNAL OF CHEMICAL RESEARCH JA - IJCR VL - 3 IS - 1 SE - Articles DO - 10.20885/ijcr.vol2.iss1.art4 UR - https://journal.uii.ac.id/chemical/article/view/9507 SP - 28-39 AB - <p><em>Breast cancer is the second largest number of cancer cases in Indonesia, after cervical cancer. The growth of these cancer cells can be prevented with compounds Pentagamavunon-0 (PGV-0) and Pentagamavunon-1 (PGV-1). This compound is an analog of curcumin compounds that have anti breast cancer activity. Modeling the structure of compound PGV-0 and PGV-1 through computational chemistry methods Ab-initio HF/4-31G could be used to predict the geometry and structure elucidation spectra associated with pharmacological activity such as anticancer compounds theoretically.</em></p><p><em>This research involves modeling the structures and spectra prediction calculation compounds PGV-0 and PGV-1 by computational chemistry methods Ab-initio HF/4-31G, using Gaussian03W. The result using Ab-initio HF/4-31G method then compared with data from experimental geometry and the results of calculations with AM1.</em></p><em>The results showed that computational chemistry methods Ab-initio HF/4-31G calculations give better results for modeling the structure compared semiempirik method AM1.</em> ER -