The workshops on computational applications in secondary metabolite discovery (CAiSMD).

We report the outcomes of the second session of the free online open-access workshop "Computational Applications in Secondary Metabolite Discovery (CAiSMD) 2022" that took place from 09 to 11 March 2022. The first session was held from 08 to 10 March 2021 and drew the attention of many early career scientists from academia and industry. The 23 invited speakers of this year's workshop also came from academia and industry and 222 registered participants from five continents (Africa, Asia, Europe, South, and North America) took part in the workshop.

Predictive immunoinformatics reveal promising safety and anti-onchocerciasis protective immune response profiles to vaccine candidates (Ov-RAL-2 and Ov-103) in anticipation of phase I clinical trials.

Onchocerciasis (river blindness) is a debilitating tropical disease that causes significant eye and skin damage, afflicting millions worldwide. As global efforts shift from disease management to elimination, vaccines have become crucial supplementary tools. The Onchocerciasis Vaccine for Africa (TOVA) Initiative was established in 2015, to advance at least one vaccine candidate initially targeting onchocerciasis in infants and children below 5 years of age, through Phase I human trials by 2025.

Sugar profile and sensory properties of honey from different geographical zones and botanical origins in Tanzania.

Honey composition and sensory properties depend greatly on its botanical and geographical origins. In this study, the sugar profile and sensory properties of honey samples from different geographical zones and botanical origins in Tanzania were investigated. Thirty-two samples (3 zones x 2 origins x 4 samples) + (2 zones × 1 origin x 4 samples) were collected from the seven regions in five zones as follows; Simiyu (lake zone), Tabora and Dodoma (central zone), Manyara (northern zone), Morogoro (eastern zone), and Kigoma and Katavi (western zone) and evaluated for sugar profile and sensory properties using standards methods.

Drug repositioning identifies salvinorin A and deacetylgedunin (DCG) enriched plant extracts as novel inhibitors of Mpro, RBD-ACE2 and TMPRRS2 proteins.

The coronavirus disease 2019 (COVID-19) has spread worldwide with severe health, social, and economic repercussions. Although vaccines have significantly reduced the severity of symptoms and deaths, alternative medications derived from natural products (NPs) are vital to further decrease fatalities, especially in regions with low vaccine uptake. When paired with the latest computational developments, NPs, which have been used to cure illnesses and infections for thousands of years, constitute a renewed resource for drug discovery.

Comparing pharmacy practice in health facilities with and without pharmaceutically trained dispensers: a post intervention study in Tanzania.

Background: The critical shortage of comprehensively trained healthcare staff in Tanzania affects the capacity to deliver essential health services, attain universal health coverage and compromises health outcomes. There is a specific lack of suitably trained pharmaceutical professionals, thus, an increase in the use of unqualified or poorly trained staff. Following the introduction of a one-year pharmacy dispenser course intervention, this study explored the impact that the new cadre of graduates had on pharmacy practice compared to healthcare facilities with non-pharmacy trained dispensers (NPTDs).

Cross-cultural perception of strength, attractiveness, aggressiveness and helpfulness of Maasai male faces calibrated to handgrip strength.

Previous research has demonstrated that Maasai and Europeans tend to align in their ratings of the physical strength and aggressiveness of Maasai male faces, calibrated to hand grip strength (HGS). However, perceptions of attractiveness of these faces differed among populations. In this study, three morphs of young Maasai men created by means of geometric morphometrics, and depicting the average sample and two extrema (± 4 SD of HGS), were assessed by men and women from Tanzania, Czech Republic, Russia, Pakistan, China, and Mexico (total sample = 1540).

Menstrual health and hygiene knowledge among post menarche adolescent school girls in urban and rural Tanzania.

Adolescent girls' capacity to lead healthy lives and perform well in school has been hampered by their lack of awareness about menstruation and the requirements for its hygienic management. Lack of enabling infrastructure, improper menstrual supplies, and limited socioeconomic support for good menstrual health and cleanliness are characteristics of schools in Africa South of the Sahara. We evaluated school-age girls' knowledge of menstrual hygiene and identified bottlenecks that could affect policy and programming for menstrual health and hygiene.

A nanoscale study of the structure and electrical response of Sepia eumelanin.

Eumelanin, the brown-black member of the melanin biopigment family, is a prototype material for sustainable (green) organic electronics. Sepia eumelanin (Sepia) is a type of biosourced eumelanin extracted from the ink sac of cuttlefish. Electron microscopy and scanning probe microscopy images of Sepia show distinguishable near spherical granules with diameters of about 150-200 nm.

Emergency contraceptive use of Metronidazole among University female students in Dodoma region of Tanzania: a descriptive cross-sectional study.

Background: Metronidazole is known for its therapeutic effect as antibacterial and anti-parasitic. However, its toxicity on the reproductive system remains unclear. Metronidazole use in rodents is associates with toxic effects on the reproductive system, including hormonal alterations, reduced number of fertile cells and reduced sites for implantation, size of the placental disc area, constituent elements of the labyrinth, and spongiotrophoblast layers.

Factors Influencing Participation of Adults in Voluntary Medical Male Circumcision in Lindi Region, Tanzania.

Background: Voluntary Medical Male Circumcision (VMMC) is a surgical procedure done by a qualified medical personnel using anesthesia. In Tanzania, there is a gap between adult men who are not circumcised and adolescents. This calls for a review of the current situation of VMMC services in the community at large in order to inform policymakers and stakeholders involved in the fight against HIV and other sexually transmitted diseases.

Concurrent Tissue Engineering for Wound Healing in Diabetic Rats Utilizing Dual Actions of Green Synthesized CuO NPs Prepared from Two Plants Grown in Egypt.

Purpose: Diabetes mellitus is among the disrupting factors of orchestrated events in wound healing. This necessitates the urge for tailored medications, which are continually offered by nano-sized materials. Herein, we present greenly synthesized copper oxide nanoparticles (CuO NPs), obtained from either .

Archaic connectivity between the sulfated heparan sulfate and the herpesviruses - An evolutionary potential for cross-species interactions.

The structural diversity of metazoic heparan sulfate (HS) composed of unique sulfated domains is remarkably preserved among various vertebrates and invertebrate species. Interestingly the sulfated moieties of HS have been known as the key determinants generating extraordinary ligand binding sites in the HS chain to regulate multiple biological functions and homeostasis. One such ligand for 3-O sulfation in the HS chain is a glycoprotein D (gD) from an ancient herpesvirus, herpes simplex virus (HSV).

Assessing public-private procurement practices for medical commodities in Dar Es Salaam: a situation analysis.

Background: In Tanzania, the Medical Stores Department is the principal pharmaceutical provider to public health facilities throughout the country. However, growing demand from health facilities has proved difficult to satisfy and stock-outs at health facilities are frequent. The aim of the current study was to conduct a situation analysis of the procedures and practices of procuring medicines and medical supplies from private suppliers in the Dar es Salaam region when those commodities are unavailable at the Medical Stores Department.

Neuroprotective potential of cinnamoyl derivatives against Parkinson's disease indicators in Drosophila melanogaster and in silico models.

Parkinson's disease (PD) is a movement disorder resulting from the loss of dopaminergic neurons over time. While there is no cure for PD, available conventional therapies aid to manage the motor symptoms. Natural products (NPs) derived from plants are among the most potent alternative therapies for PD.

Hydrophobic π-π stacking interactions and hydrogen bonds drive self-aggregation of luteolin in water.

Luteolin is a flavonoid obtained from different plant species. It is known for its versatile biological activities. However, the beneficial effects of luteolin have been limited to small concentrations as a result of poor water solubility.

Factors Associated With Highest Symptoms of Anxiety During COVID-19: Cross-Cultural Study of 23 Countries.

The COVID-19 restrictions have impacted people's lifestyles in all spheres (social, psychological, political, economic, and others). This study explored which factors affected the level of anxiety during the time of the first wave of COVID-19 and subsequent quarantine in a substantial proportion of 23 countries, included in this study. The data was collected from May to August 2020 (5 June 2020).

Cation-π interactions drive hydrophobic self-assembly and aggregation of niclosamide in water.

The beneficial medicinal effects of niclosamide have been reported to be hampered by poor aqueous solubility and so a higher concentration dosage is required. In this work, we have studied the aggregation properties of niclosamide in water by varying the number of monomers. We have employed all-atom classical molecular dynamics simulation in order to explore such properties.

study of the inhibition of SARS-COV-2 viral cell entry by neem tree extracts.

The outbreak of COVID-19, caused by SARS-COV-2, is responsible for higher mortality and morbidity rates across the globe. Until now, there is no specific treatment of the disease and hospitalized patients are treated according to the symptoms they develop. Efforts to identify drugs and/or vaccines are ongoing processes.

Adult Anopheles Mosquito Distribution at a Low and High Malaria Transmission Site in Tanzania.

Malaria parasites are only transmitted by female mosquitoes of the genus Anopheles; hence, the disease's distribution is linked to that of the vector mosquitoes. As such, the goal of this study was to find out the spatial and temporal distribution of Anopheles mosquito adults in the research sites. This was a repeated cross-sectional ecological study that took place in Morogoro and Dodoma, Tanzania.

Relaxed complex scheme and molecular dynamics simulation suggests small molecule inhibitor of human TMPRSS2 for combating COVID-19.

As the coronavirus disease 19 (COVID-19) pandemic continues to pose a health and economic crisis worldwide, the quest for drugs and/or vaccines against the virus continues. The human transmembrane protease serine 2 (TMPRSS2) has attracted attention as a target for drug discovery, as inhibition of its catalytic reaction would result in the inactivation of the proteolytic cleavage of the SARS-CoV-2 S protein. As a result, the inactivation prevents viral cell entry to the host's cell.

Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop.

We report the major conclusions of the online open-access workshop "Computational Applications in Secondary Metabolite Discovery (CAiSMD)" that took place from 08 to 10 March 2021. Invited speakers from academia and industry and about 200 registered participants from five continents (Africa, Asia, Europe, South America, and North America) took part in the workshop. The workshop highlighted the potential applications of computational methodologies in the search for secondary metabolites (SMs) or natural products (NPs) as potential drugs and drug leads.

Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics.

Natural products have served human life as medications for centuries. During the outbreak of COVID-19, a number of naturally derived compounds and extracts have been tested or used as potential remedies against COVID-19. Tetradenia riparia extract is one of the plant extracts that have been deployed and claimed to manage and control COVID-19 by some communities in Tanzania and other African countries.

Accommodating receptor flexibility and free energy calculation to reduce false positive binders in the discovery of natural products blockers of SARS-COV-2 spike RBD-ACE2 interface.

The emergence of severe acute respiratory syndrome coronavirus 2 (SARS-COV-2), which causes coronavirus disease-19 (COVID-19) has caused more than 2 million deaths around the globe. The high transmissibility rate of the disease is related to the strong interaction between the virus spike receptor-binding domain (RBD) and the human angiotensin-converting enzyme 2 (ACE2) as documented in several reports. In this study, using state-of-the-art computational methods, natural products were screened and their molecular mechanism to disrupt spike RBD-ACE2 recognition was evaluated.

Molecular dynamics simulation of bioactive compounds of leaf extract as DNA gyrase inhibitor.

Medicinal plants have served humans as medicine for centuries. (L.) (Ashwagandha) leaf extract is traditionally used in managing and treating bacterial infections.