Getting discriminant functions of antibacterial activity from physicochemical and topological parameters was written by Mishra, Rama K.;Garcia-Domenech, R.;Galvez, J.. And the article was included in Journal of Chemical Information and Computer Sciences in 2001.Related Products of 5003-48-5 The following contents are mentioned in the article:
Linear discriminant anal. has been demonstrated to be a very useful tool in the selection and design of new drugs. Up to now we have used it through the search of a topol. pattern of activity. In this work our goal is to calculate a complete set of physicochem. parameters using semiempirical (quantum chem.) calculations as well as topol. indexes (TIs) and try to find out any discriminant function for antibacterial activity through the combined use of both types of descriptors. The physicochem. parameters, such as heat of formation, HOMO, LUMO, dipole moment, polarizability, hyperpolarizability, PM3 generated IR vibrational frequencies, etc., were calculated using PM3 Hamiltonian implemented within the MOPAC97 package. Among the TIs, connectivity as well as topol. charge indexes stands as the most representatives. The obtained results suggest that one of the maxima and min. vibrational frequencies play an important role in the antibacterial activity. These frequencies are associated with the torsional mol. vibration (N3) and the stretching vibration (N5) of X-H groups (X = C, N, O). Furthermore, the differences between the maxima and min. values showed an even better discriminant ability than the values themselves. The addnl. use of the topol. indexes provided a clear improvement in the discriminant function and also provided a straightforward way to predict the values of such frequencies, so that the results can be applied to a large set of compounds searching for new candidates as antibacterials. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5Related Products of 5003-48-5).
4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is γ-valerolactone.Related Products of 5003-48-5
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics