ABSTRACT
The continuous search for more effective options against well-known pathogens such as Candida albicans remains the rationale for the search for novel lead compounds from various sources. This study aims to investigate the chemical structure, chemical properties, of 5-(2-((5-(((1S,3R) -3-(5-acetamido-1,3,4-thiadiazolidin-2-yl) cyclopentyl) methyl)-1,3,4-thiadiazolidin-2-yl)amino)-2-oxoethyl)-2-methyl-2,3-dihydro-1H-pyrazol-3-ide designated ATCTP using DFT method ωB97XD/-311 + + g(2d, 2p) and the biological potential of compound ATCTP against Candida albicans using molecular docking and ADMET studies. Geometry optimization was carried out in DMSO, ethanol. gas and water revealing minute discrepancies in bond length and wider differences in bond angles. Frontier molecular orbital investigations reveal HOMO-LUMO energy gap magnitude in decreasing order of ATCTP_Gas > ATCTP_Water > ATCTP_ethanol > ATCTP_DMSO inferring that water influences chemical stability of the compound the most compared to ethanol and DMSO. Density of state investigations have revealed electron density contributions at corresponding energy peaks. In silico pharmacokinetic predicts ATCTP not to be cytotoxic, hepatotoxic, immunotoxic or mutagenic but probable mutagen. Molecular docking investigation of ATCTP against aspartic proteinase of Candida albicans (ID: 2QZX) in comparison with standard drug Fluconazole. Compound ATCTP had higher binding affinity (- 8.1 kcal/mol) compared to that of the standard drug fluconazole (- 5.6 kcal/mol) which records 4 conventional hydrogen interactions compared to 2 formed in the interaction of ATCTP + 2QZX. ATCTP also reports binding affinity of - 7.2 kcal/mol which reportedly surpassed that of 2QZX interaction with fluconazole (- 5.7 kcal/mol). ATCTP binds with lanosterol14-α-demethylase (5v5z) with binding affinity of - 9.7 kcal/mol binding to active site amino acid residues of the protein compared to fluconazole + 5v5z (- 8.0 kcal/mol). ATCTP is therefore recommended to be a lead compound for the possible design of a new and more effective anti-candida therapeutic compound.
ABSTRACT
Oils play vital roles in various ramifications including health, and food industries. Oils which are components of plant seeds can be extracted using various extraction techniques. This research is an exposition into the chemistry of oils with possible repositioning for purposeful use in the cosmetic, pharmaceutical, and food industries especially as sunscreen. In this work, oils were extracted from nine different seeds and subjected to gas chromatography coupled to mass spectrometry, and Ultraviolet analysis. The extraction method adopted in this work shows that 5 out of the 9 seeds have a relatively high percentage yield ranging from 20.9 to 36.8 % which indicates their potential for use in commercial quantity. The GC- MS analysis shows that (Z, Z)- 9, 12-Octadecadienoic acid is the most abundant components of all the oil samples. n-Hexadecanoic acid and cis-Vaccenic acid are the major constituents of Swietenia macrophylla (mahogany) seed oil. The lead components in the oil samples are usually responsible for their physico-chemical and Ultraviolet interactivities. All the samples were found to have adequate absorbance for Ultraviolet radiation ranging from Ultraviolet C to Ultraviolet A region. Citrullus lanatus, Hyptis spicigera, and Swietenia macrophylla (mahogany) have the highest absorbance ranges of 1.394-1.718, 1.449 to 1.70,2 and 1.402 to 1.711 respectively at Ultraviolet A region. The finding shows that all the samples have the ability to protect the skin from Ultraviolet radiation when expose to the sun, whereas only Citrullus lanatus, Hyptis spicigera and Swietenia macrophylla (mahogany) have the potentials for use as sunscreen with high sun protection factor. Further studies on the antimicrobial activities, cosmeceutical and nutraceutical potentials of the various components of these samples are encouraged.
