In this research work, we have applied “Lipinski’s RO5” for pharmacokinetics (PK) study and to predict the activity of peptidic HIV-1 protease inhibitors. Peptidic HIV-1-PRIs have been taken from literature with their observed biological activities (OBAs) in term of IC50. The logarithms of the inverse of IC50 have been used as biological end point o(log1/C) in the study. For calculation of physicochemical parameters, the molecular modeling and geometry optimization of all the derivatives have been carried out with CAChe Pro software using semiempirical PM3 method. Prediction of the biological activity of the inhibitors has shown that the best QSAR model is constructed from pharmacokinetic properties, molecular weight and hydrogen bond acceptor. This also proved that these properties play important role to describe the PKs of the drugs. On the basis of the derived models one can build up a theoretical basis to access the biological activity of the compounds of the same series.

Background: From centuries of evolution, knowledge and technological progress for mankind to one day rediscover nature. Currently, the control of bacterial infections is becoming complex due to the concern of antibiotic resistance, which has been a significant global health problem. The aim was to determine and compare phytochemical constituents and in the in vitro evaluation of antimicrobial and antioxidant activities of aqueous, methanol, acetate, dichloromethane extracts from Cola acuminata nuts grown in the Nord Ubangi Province, DRC. Methods: The nuts of Cola acuminata were harvested in April 2016 at Yakoma city, Nord-Ubangi, DRC. The microscopic features of this species were performed in order to identify specific histological structures. Three bacterial strains notably Staphylococcus aureus ATCC 25923, Escherichia coli ATCC 8739 and Pseudomonas aeroginosa ATCC 9027 were used for the assessment of the antibacterial activity. The qualitative and quantitative phytochemical screening were used for compound identification using different fractions and fractions which presented a good extraction yield was used for further analysis. The antioxidant activity was evaluated using ABTS and DPPH scavenging tests while the antibacterial activity was performed using the diffusion method. Findings: The micrography of C. acuminata revealed the presence of following histological elements of which: fibers, spiral vessels, trichomes, ovoid starch grains, sclerenchyma and the fragments of endosperm. Only the methanol and aqueous extracts presented a good extraction yield. The phytochemistry shows the presence of flavonoids, anthocyanins, terpenes, iridoids and tannins. All fractions showed IC₅₀ values lower than 10 µg/mL in the ABTS test and lower than 100 µg/mL in the DPPH test. The antibacterial activity of this plant was low against the three strains used. Conclusion: Seeing the potency of C. acuminata and different biological activities displayed, further analysis are required in order to identify and purify the active ingredients, to study the toxicity of cell lines in vitro, to perform the in vivo experiments and to test for other activities such as the anti-hypoglycemic and anti-inflammatory.