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Kiarii Ephraim Muriithi,Govender Krishna Kuben,Mamo Messai Adenew,Govender Penny Poomani 한국물리학회 2022 Current Applied Physics Vol.40 No.-
Calculations of AgSbTe2 thermoelectric material and 2d CdS/TiS2 and their heterostructures were carried out using Density Functional Theory in Cambridge Serial Total Energy Package code as implemented in Material Studio 2018 software. The work function, thermal transport, electronic and optical properties were calculated. The results revealed that the heterostructures are possible to be achieved with improved properties. The electronic and thermal transport properties were likened with the description of equations derived from Boltzmann transport theory and Mott expressed in the maximum achievable Figure merit. Orbital contributions from the electron movement show valence and conduction band atomic shells.
Ndaba Nokuthula,Fotsing Marthe Carine,Anku William Wilson,Govender Penny Poomani 경희대학교 융합한의과학연구소 2020 Oriental Pharmacy and Experimental Medicine Vol.20 No.3
Drimia delagoensis (D. delagoensis), a member of the Hyacinthaceae family, is commonly used for the treatment of heartwater and skin ailments by the Zulus in South Africa. In this research study, the bulb and leaves of D. delagoensis were tested for their antifungal efficacy against Aspergillus fumigatus. Eight crude extracts were further analysed to determine the volatile chemical components of the plant using one-dimensional gas chromatography coupled with the time of fight mass spectrometry. The compounds detected from GC-MS were further subjected to molecular docking study to determine prospective relationship between the analysed compounds (1–9) and the active site of the glucosamine-6-phosphate synthase. All the crude extracts were effective against A. fumigatus. However, it was observed that dichloromethane: methanol (1:1) mixture for the bulb extracts had a high minimum fungal concentration values of (7.8 μg/mL) followed by hexane (7.8 μg/ mL) and ethyl acetate (7.8 μg/mL). Compounds (9Z,12Z)-9,12-Octadecadienoic acid(R)-2,3-bis[[(E)-2-methyl-2-butenoyl] oxy]propyl ester and 9-Octadecenoic acid (9Z)-,1-methyl-1,2-ethanediyl ester had higher binding affinities of − 47.69 and − 62.36 kcal/mol, respectively when compared to amphotericin B standard drug (− 44.19 kcal/mol). Furthermore, lipophilicity values for ligands, which ranged from − 11.46 to − 27.07, were more significant than those for amphotericin B (− 19.66), and this greater significance could also be ascribed to the potency of the crude extracts against A. fumigatus.