A5010937451- Computational Drug Discovery Methods
- Microbial Natural Products and Biosynthesis
- Malaria Research and Control
- Gut microbiota and health
- vaccines and immunoinformatics approaches
- Gastrointestinal motility and disorders
- Machine Learning in Materials Science
- Plant biochemistry and biosynthesis
- Protein Structure and Dynamics
- Radiomics and Machine Learning in Medical Imaging
- Complementary and Alternative Medicine Studies
Rhodes University
2020-2024
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...
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...
Abstract Physical stressors play a crucial role in the progression of irritable bowel syndrome (IBS). Here we report heterogeneous physical stress induced IBS rat model which shows depression and subsequent modulation by oral treatment thymol. Oral administration Thymol reduces significantly altering gastrointestinal hypermotility, prolonged whole gut transit time, increased abdominal withdrawal reflex suggesting hypermotility visceral discomfort caused onset depression. Immunohistochemical...