ABSTRACT
In this work, the biochemical activities of seven cyclic peptides were investigated using the insilico approach. The materials used in this work were Spartan 14 for quantum chemical analysis, molecular operating environment software for molecular docking and ADMETSAR 2.0 for pharmacokinetic investigation. The calculated features obtained for each compound were explored and it was observed that the molecules used in this research have potential anti-human insulin-degrading enzyme activities. Also, (3S,6S,9S)-9-((R)-1-(benzyloxy)ethyl)-6-methyl-3-(4-methylphenethyl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone (compound 2) with highest binding affinity (-7.95349026 kcal/mol) possess utmost ability to inhibit human insulin-degrading enzyme (PDB id: 2g56) than other investigated compounds and acarbose (referenced compound). The pharmacokinetic analysis for compound 2 was examined and compared to the predicted report for the referenced compound.
ABSTRACT
Long-term antiretroviral drug toxicity may exacerbate the impact of HAART-Cyperus esculentus (C. esculentus) interactions on testicular function in HIV-infected individuals. This study examined the ability of C. esculentus plants to treat testicular dysfunction, which is thought to be a probable side effect of antiretroviral toxicity. Adult Wistar male rats weighing 90-110 g were divided into six groups and administered the prescribed treatments. In addition to testicular histology and stereological parameters, testosterone levels, follicle-stimulating hormone levels, antioxidant markers, malondialdehyde (MDA), superoxide dismutase (SOD), and glutathione levels were also evaluated. The adverse consequences of highly active antiretroviral therapy (HAART) include considerable loss of germ cells, enlargement of the tubular lumen, widening of interstitial gaps, and severe hypocellularity. Compared to the other treatment groups, MDA levels dramatically increased, whereas GSH and antioxidant enzyme (SOD) levels significantly decreased. Testicular architecture was largely conserved after treatment with C. esculentus, with a notable increase in the cellular densities of germinal and interstitial cells and a notable decrease in the tubular lumen. Vacuolation, architectural malformations, and hypoplastic changes were reduced. Significant improvements were also observed in C. esculentus in terms of elevated antioxidant SOD and GSH levels and decreased MDA levels. C. esculentus reduced architectural distortions and testicular dysfunction caused by HAART, and improved testicular morphology. Further exploration of these pathways is required.