Chemometric study of some α, β-unsaturated ketone as potential antifungal agents using density function theory and GFA (ATCC 10231 and NCIM 3446 cell line)

Abstract

Quantitative structure-activity relationship (QSAR) is based on the hypothesis that changes in molecular structure reflect changes in the observed response or biological activity. The success of any QSAR model depends on the accuracy of the input data, selection of appropriate descriptors, statistical tools, and the validation of the developed model. A suitable set of molecular descriptors were calculated to represent the molecular structures of compounds such as constitutional, topological, geometrical, electrostatic, and quantum chemical descriptors. The important descriptors were selected with the aid of the genetic function approximation technique. The obtained model was validated using R 2 cv = 0.700, LOF = 0.187, R 2 = 0.8085, R 2 adj = 0.7625, F = 17.586, RMSE = 0.1781 and SDEP = 0.098, R 2 pred = 0.7956, L 5o = 0.7235. Results showed that the predictive ability of the model was satisfactory and it can be used for designing similar group of antifungal compounds.Abduljelil Ajala is currently an MSc student working under the supervision of Adamu Uzairu and Idris O Suleiman. Specialize on theoretical chemistry, working on modeling of organic compounds using different software and statistical tools. This research proposed a model which may provide a better understanding of the antifungal activity of ketone analogous and use as guidance for proposition of new chemopreventive agents. PUBLIC INTEREST STATEMENTQuantitative structure-activity relationship (QSAR) models are essential of the in silico techniques. They are utilized to anticipate the properties of chemicals, considering the potential harmfulness of chemicals in the body and the earth. QSAR model includes measurably examining the current information for a scope of chemicals so as to recognize precisely which structural, physical, and chemical properties of the molecule best correlate with particular measured effects on organism and the environment. QSAR models are available and in use for some end points. As a rule, QSAR models are more solid in the light of the fact that the marvel to be demonstrated is less mindboggling and a huge number of experimental results are accessible in the information bases. Though for models to foresee endless impacts, the information are considerably more restricted and the marvel is much perplexing. It likewise helps in dissecting crude test information and confirms the test results.

Quantitative Structure Activity Relationship Study on the Inhibitory Activity of Copper Schiff Base Complexes Against Candida Albican

“…Validation is the process of evaluating the fitting ability, stability, reliability and predictive ability of the developed QSAR model (Ajala et al, 2016). The model was validated and the validation parameters obtained were compared with the minimum recommended value for a generally acceptable QSAR model shown in Table 2.…”

“…Candida infections are diverse in their manifestation , varying from superficial skin problems , chronic infection of the nails , mouth , throat or vagina to frequently fatal systemic diseases that involve the lungs , heart , gastrointestinal tract , central nervous system and other organs (Kim and Sudbery,2011).The occurrence of such disease is relatively constant. Despite the relative triviality of the infections, their eradication is often problematic and requires many weeks or months of therapy (Ajala et al, 2016).…”