QSAR Study of SMMC7721 Inhibitors from Diterpenoids with a Dehydroabietyl Skeleton

Xiaoping      Rao; Zhanqian      Song; Zongde      Wang; Yong      Wu; Shibin      Shang; Ling      He; Qin      Huang

Abstract

A series of SMMC7721 inhibitors with a dehydroabietyl skeleton were synthesized from dehydroabietic acid and dehydroabietylamine, respectively. Their preliminary biological tests show promising antitumor activities against SMMC7721 cells. The molecular structural features of compounds are presented by molecular descriptors (geometrical, topological, quantum mechanical, and electronic) calculated using the Codessa software. Statistical modeling is built by using Codessa software using its best multilinear regression method to reveal the quantitative relationship between the structure and the biological activity. The results from the QSAR analyzes show the antitumor activity against SMMC7721 cells of the studied compounds is strongly dependent on Max atomic orbital electronic population, Max resonance energy for a C-C bond, Min nucleoph. react. index for a C atom and Max atomic state energy for a C atom. Such results are of great benefit to synthetic efforts to discover better SMMC7721 inhibitors.

Keywords: QSAR, Dehydroabietyl skeleton, SMMC7721 cells, Antitumor activity, Codessa, Best multilinear regression, Cancer, antitumor drugs, host organism, taxol, vinblastine, Rosin, hydrophenanthrene skeleton, abietane, Pine resin acids, dehydroabietic acid