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Erectile dysfunction (ED) is a multifactorial social problem affecting men worldwide. While phosphodiesterase type 5 inhibitors (PDE5) like sildenafil are commonly used, they often present side effects, underscoring the need for alternative therapies. Therefore, this study investigated the potential of phytochemicals from Detarium senegalense in the management of ED. A library of phytochemicals from Detarium senegalense was generated, prepared, and interacted with six key enzymes implicated in ED, including PDE5, using the Schrödinger Maestro suite. The results identified catechin, epicatechin, and gallic acid as the leading compounds with significant binding affinities for the targeted enzymes. Catechin and epicatechin (−9.877 and −11.408 kcal/mol, respectively) exhibited comparable binding affinities to sildenafil (−11.926 kcal/mol) on PDE5. The MD simulation results also revealed superior stability and ability to maintain interaction with key amino acids at the active site of PDE5 over the entire simulation period for these compounds. These compounds also demonstrated favorable ADMET profiles over sildenafil, including high gastrointestinal absorption and no violation of Lipinski’s rule, indicating good bioavailability and drug likeness. These findings suggest that flavonoids from Detarium senegalense, especially catechin and epicatechin, have potential in the management of ED by interacting with multiple targets involved in its pathogenesis.
Erectile dysfunction (ED) is a multifactorial social problem affecting men worldwide. While phosphodiesterase type 5 inhibitors (PDE5) like sildenafil are commonly used, they often present side effects, underscoring the need for alternative therapies. Therefore, this study investigated the potential of phytochemicals from Detarium senegalense in the management of ED. A library of phytochemicals from Detarium senegalense was generated, prepared, and interacted with six key enzymes implicated in ED, including PDE5, using the Schrödinger Maestro suite. The results identified catechin, epicatechin, and gallic acid as the leading compounds with significant binding affinities for the targeted enzymes. Catechin and epicatechin (−9.877 and −11.408 kcal/mol, respectively) exhibited comparable binding affinities to sildenafil (−11.926 kcal/mol) on PDE5. The MD simulation results also revealed superior stability and ability to maintain interaction with key amino acids at the active site of PDE5 over the entire simulation period for these compounds. These compounds also demonstrated favorable ADMET profiles over sildenafil, including high gastrointestinal absorption and no violation of Lipinski’s rule, indicating good bioavailability and drug likeness. These findings suggest that flavonoids from Detarium senegalense, especially catechin and epicatechin, have potential in the management of ED by interacting with multiple targets involved in its pathogenesis.
Background and aims – Climate change induces increasing temperatures and drought, with possible profound shifts in species’ presence and distribution. Ecological niche models are widely used to assess plant species responses to climate change. However, such data are scarce for West Africa, particularly for vulnerable multipurpose species. This study focuses on modelling the ecological niche and the conservation status of the multipurpose tree Detarium senegalense to improve insights into its habitat suitability in West Africa under past, present, and future climatic conditions. This will provide an essential basis for setting up global management plans through efficient conservation and ecological restoration policies. Material and methods – The potential distribution of D. senegalense under past, current, and future climate scenarios were assessed using four algorithms including generalized additive models (GAM), generalized linear models (GLM), random forest (RF), and Maximum Entropy (MaxEnt). We also assessed the shift direction of suitable habitats and the conservation status of the species based on IUCN criteria. Overall, 220 occurrences were combined with a set of five bioclimatic variables to run the models. Key results – Models performed well with good values of AUC (0.92) and TSS (0.73). Isothermality (41.10%) and Precipitation of Wettest Month (21.50%) contributed most to the distribution of the species. The distribution of D. senegalense was relatively constant from the past to the present but could decrease in the next decades. In the future, only 17.70% and 13.98% of the areas were predicted to be suitable under respectively ssp245 and ssp585. In protected areas, the suitable areas under ssp245 were estimated at 21.01% with a decrease of 2.50% and 14.60% with a decrease of 8.61% under ssp585 by 2050. The direction of the distribution shifted to the south-east under future climate scenarios. The conservation status assessment of the species is Least Concern (LC). Conclusion – This study improves our understanding of the past, present-day, and future distribution of the species and provides support to better manage the conservation of D. senegalense in West Africa.
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