A5068359842- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Computational Drug Discovery Methods
- Crystallography and molecular interactions
- Synthesis and biological activity
- Synthesis and Characterization of Heterocyclic Compounds
- Microbial Natural Products and Biosynthesis
- HIV/AIDS drug development and treatment
- Biochemical and Molecular Research
- Malaria Research and Control
- Plant biochemistry and biosynthesis
- Porphyrin and Phthalocyanine Chemistry
- Analytical Chemistry and Chromatography
- Protein Structure and Dynamics
- Advanced Chemical Physics Studies
- Synthesis and Catalytic Reactions
- Organic Chemistry Cycloaddition Reactions
- HIV Research and Treatment
- Axial and Atropisomeric Chirality Synthesis
- Enzyme Structure and Function
- Molecular spectroscopy and chirality
- Synthesis of Organic Compounds
- Free Radicals and Antioxidants
- Multicomponent Synthesis of Heterocycles
- Cancer therapeutics and mechanisms
Rhodes University
2016-2025
Nelson Mandela University
2015
University of Cape Town
2007
Microtubule affinity-regulating kinase 4 (MARK4) has recently been identified as a potential drug target for several complex diseases including cancer, diabetes and neurodegenerative disorders. Inhibition of MARK4 activity is an appealing therapeutic option to treat such diseases. Here, we have performed structure-based virtual high-throughput screening 100,000 naturally occurring compounds from ZINC database against find its inhibitors. The resulted hits were selected, based on the binding...
Natural products (NPs) are important to the drug discovery process. NP research efforts expanding world-wide and South Africa is no exception this. While freely-accessible small molecule databases, containing compounds isolated from indigenous sources, have been established in a number of other countries, there currently such online database Africa.The current presents African natural compound database, named SANCDB. This curated fully-referenced information for 600 extracted directly...
Abstract Identification of potential drug targets as well development novel antimalarial chemotherapies with unique mode actions due to resistance by Plasmodium parasites are inevitable. Falcipains (falcipain-2 and falcipain-3) falciparum , which catalyse the haemoglobin degradation process, validated targets. Previous attempts develop peptide based drugs against these enzymes have been futile poor pharmacological profiles susceptibility host enzymes. This study aimed identify non-peptide...
Calcium/calmodulin-dependent protein kinase IV (CAMKIV) is associated with many diseases including cancer and neurodegenerative disorders thus being considered as a potential drug target. Here, we have employed the knowledge of three-dimensional structure CAMKIV to identify new inhibitors for possible therapeutic intervention. We virtual high throughput screening 12,500 natural compounds Zinc database screen best CAMKIV. Subsequently, 40 which showed significant docking scores (−11.6 −10.0...
Abstract Background South African Natural Compounds Database (SANCDB; https://sancdb.rubi.ru.ac.za/ ) is the sole and a fully referenced database of natural chemical compounds biodiversity. It freely available, since its inception in 2015, has become an important resource to several studies. Its content been: used as training data for machine learning models; incorporated larger databases; utilized drug discovery studies hit identifications. Description Here, we report updated version...
Introduction: Prevention of the formation β-haematin is target several existing antimalarials drugs, most notably chloroquine. This therefore attractive for development new molecules with antimalarial potential. Method: In this study, we have used a combination ab-initio molecular dynamics and density functional tight-binding to examine possible interaction mechanisms between five amodiaquine analogues four conformations haematin. Reactivity stability these complexes were investigated using...
As part of an ongoing study to elucidate the SAR bisindole alkaloid inhibitors against evolutionary conserved MRSA pyruvate kinase (PK), we present here synthesis and biological activity six dihalogenated analogues naturally occurring sponge metabolite deoxytopsentin, including dibromodeoxytopsentin. The most active compounds displayed potent low nanomolar inhibitory PK with concomitant significant selectivity for over human orthologues. Computational studies suggest that these occupy a...
The emergence of multi-drug resistance in pathogenic bacteria clinical settings as well food-borne infections has become a serious health concern. problem drug necessitates the need for alternative novel therapeutic strategies to combat this menace. One such approach is targeting quorum-sensing (QS) controlled virulence and biofilm formation. In study, we first screened different fractions Psoralea corylifolia (seed) their anti-QS property Chromobacterium violaceum 12472 strain. methanol...
Falcipain-2 (FP-2) and falcipain-3 (FP-3), haemoglobin-degrading enzymes in Plasmodium falciparum, are validated drug targets for the development of effective inhibitors against malaria. However, no commercial drug-targeting falcipains has been developed despite their central role life cycle parasites. In this work, silico approaches used to identify key structural elements that control binding selectivity a diverse set non-peptidic compounds onto FP-2, FP-3 homologues from other species as...
Abstract Malaria elimination can benefit from time and cost-efficient approaches for antimalarials such as drug repurposing. In this work, 796 DrugBank compounds were screened against 36 Plasmodium falciparum targets using QuickVina-W. Hits selected after rescoring GRaph Interaction Matching (GRIM) ligand efficiency metrics: surface index (SEI), binding (BEI) lipophilic (LipE). They further evaluated in Molecular dynamics (MD). Twenty-five protein–ligand complexes finally retained the 28,656...
Baylis-Hillman reactions of 2-nitrobenzaldehydes with various activated alkenes afford adducts that undergo reductive cyclisation to quinoline derivatives. The chemo- and regioselectivity appears be influenced by the choice both substrate reagent system, competing have been observed.
Combating malaria is almost a never-ending battle, as Plasmodium parasites develop resistance to the drugs used against them, observed recently in artemisinin-based combination therapies. The main concern now if resistant parasite strains spread from Southeast Asia Africa, continent hosting most cases. To prevent catastrophic results, we need find non-conventional approaches. Allosteric drug targeting sites and modulators might be new hope for malarial treatments. Heat shock proteins (HSPs)...
The remarkable rise of the current COVID-19 pandemic to every part globe has raised key concerns for public healthcare system. spike (S) protein SARS-CoV-2 shows an important in cell membrane fusion and receptor recognition. It is a target vaccine production. Several researchers studied nature this under various environmental conditions. In work, we applied molecular modeling extensive dynamics simulation approaches at 0°C (273.15 K), 20°C (293.15 40°C (313.15 60°C (333.15 K) study detailed...
Rationale Although mass spectrometry (MS) is a powerful tool in structural elucidation of unknown flavonoids based on their unique fragmentation patterns, proposing the correct mechanism still challenge from tandem data only. In recent years, computational tools such as molecular networking and MS2LDA have played major role identification structurally related compounds through an in‐depth survey patterns. Methods Therefore, this study, three viscutin molecules Viscum combreticola Engl. crude...