Published Articles – Empirical Studies

The relevance of this study was placed in the urgent need to recognize the importance of the relationships between health, technology and development. Over the years, the cost of health care and the number of individuals suffering with chronic diseases have increased. Uncontrolled diabetes and hypertension have been one of the leading causes of death in Caribbean Small Island Developing States (SIDS). This present phenomenon impacts sustainable livelihoods, economic activity, and the health of communities. Relying on the global response to medicine, particularly during the COVID-19 pandemic, the importance and utility of telemedicine was demonstrated. Telemedicine helps bridge the gap between emerging health care demands and restricted access to quality resources. Such provision of health services can proportionately improve the level of service delivery in rural areas and attainment of the Sustainable Development Goals (SDGs). Saving the aging population, reducing medical complications and even death of patients are benefits of this initiative.

Considering the special geospatial and economic characteristics of SIDS, this study assumed the responsibility to demonstrate the importance of telemedicine in the management of diabetes and hypertension, making health care more accessible and affordable. The digitization of health care optimized and aided early diagnosis and disease monitoring and management during and post the COVID-19 pandemic. This report presented the overall satisfaction of patients in the management of hypertension and diabetes using a telemedicine platform. The study observed the need for improved connectivity, increased e-health medical devices, technological apparatus, and advocacy and education of telemedicine services in SIDS.

Inflammation is implicated in many disorders, including communicable and noncommunicable diseases. Cyclooxygenase-2 (Cox-2) is a key enzyme involved in the production of prostaglandins implicated in inflammatory disorders. Garcinia kola and Vernonia amygdalina are medicinal plants being used for treating various ailments in many parts of the world and extensive in vitro and in vivo studies have been conducted on them. Five phytochemicals were selected from the two plants; aspirin and celecoxib were used as reference drugs. This study investigated the interactions of the seven ligands with the Cox-2 enzyme, using in silico molecular biology techniques.

Materials and Methods: The 3-D structures of the seven ligands were retrieved from the PubChem database in their Structure Data Format (SDF). Cox-2 was retrieved in its Protein Data Bank (PDB) format. The ligands and the protein were converted to their pdbqt formats through the open babel software. The Cox-2 was docked with the ligands using the Auto-Dock Vina software. The binding energies and the root mean square deviation values were noted. Pharmacophore modeling was visualized by using the Biovia Discovery Studio Visualizer. One of the ligands (luteolin) was further subjected to molecular dynamics simulation using the desmond maestro software. Results: While celecoxib had the best binding property with Cox-2 (-10.8 kcal/mol, 3 H bonds), the five ligands from the two plants had better binding properties than aspirin (which had -6.5kcal/mol, 1 H bond). Kolaviron, from G. kola (-9.1 kcal/mol, 3 H bonds) and luteolin, from V. amygdalina (- 8.5kcal/mol, 2 H bonds) demonstrated the best binding properties among the five phytochemicals. Additional interactions of H bonds and hydrophobic bonds were noticed post molecular dynamics simulation of luteolin with Cox-2, indicating dynamic forces’ fluctuations. MD simulations showed that Ser530 and Tyr385 were the best amino acid side chains that interacted with luteolin for the stabilization of the protein-ligand complex. Conclusion: The energy values and protein-ligand interactions indicate affinity and stability of the complex. Luteolin can be taken as a promising drug target and subjected to ADMET (absorption, distribution, metabolism, excretion, toxicity) properties analysis and clinical trials. This is especially important in view of the various side effects associated with both nonselective and selective Cox-2 inhibitors, including aspirin and celecoxib.

Covid-19, caused by SARS-Cov-2, almost brought the world to a standstill due to its transmission from person to person, thereby leading to abrupt changes globally. The virus has utilized different mechanisms to get access into host tissues in order to enact its virulence. One of such is the ligation of its viral spike glycoproteins to the host’s angiotensin converting enzyme-2 (ACE-2) by transmembrane serine protease. Inhibitors of the ACE-2 have been reported to be useful in curtailing the spread of the virus. Medicinal plants have been reported to be used in different communities to fight the Covid disease. In this study, the inhibitory actions of 23 ligands selected from Stachytarpheta jamaicensis, Artemisia annua and Andrographis paniculata on ACE-2 were investigated using computer aided drug designing techniques. Grazoprevir was used as a reference ligand. The 3-D structures of the 24 ligands were retrieved from the PubChem database in their Structure Data Format (SDF). ACE-2 was retrieved in its Protein Data Bank (PDB) format. The protein and ligands were prepared and loaded for molecular docking algorithm. The reference drug and many ligands, especially from A. paniculata, exhibited good docking properties. 5-hydroxy-7, 2’, 6’trimethoxyflavone (CID 5318369) from A. paniculata, displayed binding energies of -7.4kcal/mol and 2 H bonds with Asn394 residue of the ACE-2 protein, and was thereafter subjected to molecular dynamics simulation at 70ns. After simulation, prominent H bonds were seen for Asn394, Gly395, Lys562 and Asn103. Phe40, Trp69, Leu120 and Phe390 showed hydrophobic interactions. The overall protein, ligand and complex dynamicity and conformational stability suggest that the interaction with the protein binding site region is highly preferable for the desired activity. In conclusion, this study demonstrated that the ligands from A. paniculata exhibited great docking properties against ACE-2. In particular, 5-Hydroxy-7, 2’, 6’trimethoxyflavone (CID 5318369) displayed good docking and molecular dynamics simulation results and is therefore recommended for clinical trials.