Comparative Molecular Moment Analysis (CoMMA): 3D-QSAR without Molecular Superposition was written by Silverman, B. D.;Platt, Daniel. E.. And the article was included in Journal of Medicinal Chemistry in 1996.Safety of 3-(Bromomethyl)benzoic acid This article mentions the following:
3D-QSAR procedures utilize descriptors that characterize mol. shape and charge distributions responsible for the steric and electrostatic nonbonding interactions intimately involved in ligand-receptor binding. Comparative mol. moment anal. (CoMMA) utilizes moments of the mol. mass and charge distributions up to and including second order in the development of mol. similarity descriptors. As a consequence, two Cartesian reference frames are then defined with respect to each mol. structure. One frame is the principal inertial axes calculated with respect to the center-of-mass. For neutrally charged mol. species, the other reference frame is the principal quadrupolar axes calculated with respect to the mol. “center-of-dipole”. QSAR descriptors include quantities that characterize shape and charge independently as well as quantities that characterize their relationship. 3D-QSAR partial least squares (PLS) cross-validation procedures are utilized to predict the activity of several training sets of mols. previously investigated. This is the first time that mol. electrostatic quadrupolar moments have been utilized in a 3D-QSAR anal., and it is shown that descriptors involving the quadrupolar moments and related quantities are required for the significant cross-validated predictive r2‘s obtained. CoMMA requires no superposition step, i.e., no step requiring a comparison between two mols. at any stage of the 3D-QSAR calculation In the experiment, the researchers used many compounds, for example, 3-(Bromomethyl)benzoic acid (cas: 6515-58-8Safety of 3-(Bromomethyl)benzoic acid).
3-(Bromomethyl)benzoic acid (cas: 6515-58-8) belongs to organobromine compounds. Most of the natural organobromine compounds are produced by marine organisms, and several brominated metabolites with antibacterial, antitumor, antiviral, and antifungal activity have been isolated from seaweed, sponges, corals, molluscs, and others. Commercially available organobromine pharmaceuticals include the vasodilator nicergoline, the sedative brotizolam, the anticancer agent pipobroman, and the antiseptic merbromin. Safety of 3-(Bromomethyl)benzoic acid
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary