MSUIR Collection:https://cris.library.msu.ac.zw//handle/11408/3042024-03-29T07:50:19Z2024-03-29T07:50:19ZMembrane simulation of the adipokinetic hormone from the malaria mosquito: 42nd IUPAC Congress, Glasgow, Scotland, 2 – 7 August 2009Mugumbate, GraceJackson, Graham E.van der Spoel, Davidhttps://cris.library.msu.ac.zw//handle/11408/49322022-06-28T12:43:19Z2009-01-01T00:00:00ZTitle: Membrane simulation of the adipokinetic hormone from the malaria mosquito: 42nd IUPAC Congress, Glasgow, Scotland, 2 – 7 August 2009
Authors: Mugumbate, Grace; Jackson, Graham E.; van der Spoel, David
Abstract: The mosquito, Anopheles gambiae, is the major vector for the malaria parasite, Plasmodium falciparum1,2,3. Adipokinetic hormone receptor (AKHR), an insect G-protein coupled receptor (GPCR), mediates generation of energy during mosquito flight3. Despite their physiological importance, to date, no 3D structure of an insect (GPCR) is available. Here we present the 3D structure of AKHR based on beta2-adrenergic receptor. To mimic the actual environment the receptor was inserted into a model membrane and the system subjected to 100ns molecular dynamics. Docking calculations of the insect adipokinetic hormone, Del-CC (pGlu-Leu-Asn-Phe-Ser-Pro-Asn-Trp-Gly-Asn-NH2)9, show that helices 2, 3, 5, 6 and 7 residues, and the extracellular domain of the receptor participate in hormone binding. The 3D structure and binding pocket location of the adipokinetic hormone receptor from the malaria mosquito could lead to the design of non-peptide mimetics that can block the binding pocket, reduce the amount of energy available for the mosquito to fly and hence prevent transmission of malaria. References: 1. Hill, C. A. & Brown, M. R. G – protein coupled receptors in Anopheles gambiae., Science 298, 176 – 178 (2002). 2. Kaufmann, C. & Brown, M. R. Regulation of carbohydrates metabolism and flight performance by a hypertrehalosaemic hormone in the mosquito Anopheles gambiae. J. Ins. Phys. 54, 367-377 (2008). 3. Gade, G. and Auerswald, L. Flight substrates in blister beetles (Coleoptera: Meloidae) and their regulation by neuropeptides of the AKH/RPCH family. Eur. J. Entomol. 96, 331-335 (1999)2009-01-01T00:00:00ZMugumbate, GraceJackson, Graham E.van der Spoel, DavidChemical space and Chemical diversity profiling of drug-like compounds from African natural product databases for Fragment based-drug discovery: Biodiversity for Malawi 2063: Research Dissemination Conference 20th – 22th July 2021 Mulanje, MalawiBvunzawabaya, Jonathan TMtewa, AndrewLampiao, FanuelMugumbate, Gracehttps://cris.library.msu.ac.zw//handle/11408/49302022-06-28T12:42:07Z2021-01-01T00:00:00ZTitle: Chemical space and Chemical diversity profiling of drug-like compounds from African natural product databases for Fragment based-drug discovery: Biodiversity for Malawi 2063: Research Dissemination Conference 20th – 22th July 2021 Mulanje, Malawi
Authors: Bvunzawabaya, Jonathan T; Mtewa, Andrew; Lampiao, Fanuel; Mugumbate, Grace
Abstract: Natural products (NPs) have been at the centre of attention in drug discovery. For the past decade, several NPs databases from the African continent have been compiled and made available to encourage in silico drug discovery. The aim of this work was to characterize the chemical diversity of drug-like NPs from four African natural product databases. 11304 compounds from four African natural products libraries were curated and filtered to remove structural alerts and compounds that violate drug-like rules according to Lipinski and Veber. The distribution of pharmacologically relevant properties of final 437 drug-like compounds were statistically analyzed, whereas their chemical space and diversity was characterized relative to 730 FDA drugs. Out of 11304 NPs, 30% were filtered as non-druglike, 11% as toxiphores and 56% as duplicates and ambiguous structures. The final drug-like dataset of compounds contained more than 60% of its NPs with lead-like character. Chemical diversity analysis revealed that NPs more diversity than FDA drugs scaffolds wise but not in terms of structural fingerprints. These findings highlight that the African NP databases contain drug-like NPs that are chemically diverse and hence provide promising and unique scaffolds for fragment-based drug designing2021-01-01T00:00:00ZBvunzawabaya, Jonathan TMtewa, AndrewLampiao, FanuelMugumbate, GraceEnhanced sorption of aqueous cadmium (II) ions on phenylalanine modified activated carbon: ACRID 2017, June 20-21, Victoria Falls, ZimbabweChikwanda, ProsperMugadza, TawandaGuyo, Upenyu https://cris.library.msu.ac.zw//handle/11408/46192022-06-27T13:49:05Z2017-01-01T00:00:00ZTitle: Enhanced sorption of aqueous cadmium (II) ions on phenylalanine modified activated carbon: ACRID 2017, June 20-21, Victoria Falls, Zimbabwe
Authors: Chikwanda, Prosper; Mugadza, Tawanda; Guyo, Upenyu
Abstract: Phenylalanine modified activated carbon sorbent (PAAC) was prepared and characterised using FTIR and XRD spectroscopic studies and scanning electron microscopy. The potential removal of Cd (II) ions from aqueous solutions using this sorbent was investigated through adsorptive experiments. The parameters evaluated in the batch studies included pH (2-9), PAAC dosage (0.1–1.2 g L−1), contact time (1–240 min), initial Cd (II) ion concentration (5-60 mg L-1) and temperature (10–50 oC). A dosage of 1.0 g L-1 of PAAC showed a near complete removal of 25 mg L-1 of the initial Cd (II) ion concentration from aqueous solution at pH 6 and a temperature of 25 oC. The equilibrium studies revealed that the experimental data fitted very well into the Langmuir isotherm model. Kinetic studies showed that the adsorption process followed pseudo-second-order and the thermodynamic parameters indicated that adsorption was spontaneous and endothermic in nature. Sorption results revealed that the PAAC is an efficient sorbent for the removal of Cd (II) ions from aqueous media.2017-01-01T00:00:00ZChikwanda, ProsperMugadza, TawandaGuyo, Upenyu Impedimetric determination of antiretroviral drugs on a modified glassy carbon electrodeChihava, RuvimboMoyo, MamboShumba, Munyaradzihttps://cris.library.msu.ac.zw//handle/11408/44502022-06-27T13:49:05Z2018-01-01T00:00:00ZTitle: Impedimetric determination of antiretroviral drugs on a modified glassy carbon electrode
Authors: Chihava, Ruvimbo; Moyo, Mambo; Shumba, Munyaradzi
Abstract: An impedimetric sensor was fabricated for the determination of determination of lamivudine (LAM) and tenofivir disoproxil fumarate (TDF) using a modified glassy carbon electrode. The glassy carbon electrode was modified with nickel-cobalt sulfide decorated graphene quantum dots (Ni-CoS-GQDs). Characterization of the fabricated sensor was achieved by using UV-Vis, electrochemical impedance spectroscopy (EIS), cyclic voltammetry (CV) and differential pulse voltammetry (DPV). The LODs were 56.18 μg/ml, LAM and 56.13 μg/ml, TDF. The average recovery range was 98.85%.2018-01-01T00:00:00ZChihava, RuvimboMoyo, MamboShumba, Munyaradzi