Research Publications (Applied Sciences)
Permanent URI for this collectionhttp://ir-dev.dut.ac.za/handle/10321/213
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Item Crystallography, in silico studies, and In vitro antifungal studies of 2,4,5 trisubstituted 1,2,3-triazole analogues(MDPI AG, 2020-06-20) Venugopala, Katharigatta N.; Khedr, Mohammed A.; Girish, Yarabahally R.; Bhandary, Subhrajyoti; Chopra, Deepak; Morsy, Mohamed A.; Aldhubiab, Bandar E.; Deb, Pran Kishore; Attimarad, Mahesh; Nair, Anroop B.; Sreeharsha, Nagaraja; V, Rashmi; Kandeel, Mahmoud; Akrawi, Sabah H.; Reddy M B, Madhusudana; Shashikanth, Sheena; Alwassil, Osama I.; Mohanlall, VireshA series of 2,4,5 trisubstituted-1,2,3-triazole analogues have been screened for their antifungal activity against five fungal strains, Candida parapsilosis, Candida albicans, Candida tropicalis, Aspergillus niger, and Trichophyton rubrum, via a 3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyltetrazolium bromide (MTT) microdilution assay. Compounds GKV10, GKV11, and GKV15 emerged as promising antifungal agents against all the fungal strains used in the current study. One of the highly active antifungal compounds, GKV10, was selected for a single-crystal X-ray diffraction analysis to unequivocally establish its molecular structure, conformation, and to understand the presence of different intermolecular interactions in its crystal lattice. A cooperative synergy of the C-H···O, C-H···N, C-H···S, C-H···π, and π···π intermolecular interactions was present in the crystal structure, which contributed towards the overall stabilization of the lattice. A molecular docking study was conducted for all the test compounds against Candida albicans lanosterol-14α-demethylase (pdb = 5 tzl). The binding stability of the highly promising antifungal test compound, GKV15, from the series was then evaluated by molecular dynamics studies.Item Studies on bacterial proteins corona interaction with saponin imprinted ZnO nano-honeycombs and their toxic responses(ACS Publications, 2015-10-07) Sharma, Deepali; Ashaduzzaman, Md.; Golabi, Mohsen; Shriwastav, Amritanshu; Bisetty, Krishna; Tiwari, AshutoshMolecular imprinting generates robust, efficient and highly mesoporous surfaces for bio-interactions. Mechanistic interfacial interaction between the surface of core substrate and protein corona is crucial to understanding the substantial microbial toxic responses at a nanoscale. In this study, we have focused on the mechanistic interactions between synthesised saponin imprinted zinc oxide nano-honeycombs (SIZnO NHs), average size 80-125 nm, surface area 20.27 m2/g, average pore density 0.23 pore/nm and number average pore size 3.74 nm and proteins corona of bacteria. The produced SIZnO NHs as potential anti-fungal and anti-bacterial agents have been studied on Sclerotium rolfsii (S. rolfsii), Pythium debarynum (P. debarynum) and Escherichia coli (E. coli), Staphylococcus aureus (S. aureus), respectively. SIZnO NHs exhibited the highest antibacterial (~50%) and antifungal (~40%) activity against gram-negative bacteria (E. coli) and fungus (P. debarynum) respectively at concentration of 0.1 mol. Scanning electron spectroscopy (SEM) observation showed that the ZnO NHs ruptured the cell wall of bacteria and internalised into the cell. The molecular docking studies have been carried out using lipopolysaccharide and lipocalin Blc as binding proteins. It was envisaged that the proteins present in the bacterial cell wall were found to interact and adsorb on the surface of SIZnO NHs thereby blocking the active sites of the proteins used for cell wall synthesis. The binding affinity and interaction energies for lipopolysaccharide were higher than those of the lipocalin Blc. In addition, a kinetic mathematical model (KMM) was developed in MATLAB to predict the internalisation in the bacterial cellular uptake of the ZnO NHs for better understanding of their controlled toxicity. The results obtained from KMM exhibited a good agreement with the experimental data. Exploration of mechanistic interactions, as well as the formation of bioconjugate of proteins and ZnO NHs would play a key role to interpret more complex biological systems in nature.Item Evaluation of enantioresolution of (±)-catechin using electrokinetic chromatography and molecular docking(SRP, 2012) Sabela, Myalowenkosi Innocent; Singh, Parvesh; Gumede, Njabulo Joyfull; Bisetty, Krishna; Sagrado, SagradoThis study involves the enantioresolution of (±) catechin with the highly sulphated beta cyclodextrin (HS-β-CD) as a chiral selector using capillary electrophoresis (CE). The purpose of this study was to be tter understand enantioresolution amongst host-guest interactions. Furthermore, molecular docking was carried out to elucidate the mechanism of the enantioselective separations of (±) catechin enantiomers obtained in Electrokinetic chroma tography (EKC). A large difference in the interaction energies observed between the two enantiomers represents significant enantiodifferentiation. Our results also suggest that the host-guest interactions between the phenyl ring of the ligand and the open cavity of the HS-β-CD are due mainly to hydrophobic interactions. Interestingly, the stronger interactions observed with (+)-catechin is consistent with the elution order observed in the CE experiments.