RESUMO
The ribosomal protein S6 kinase beta-1 (RPS6KB1), also known as p70S6 kinase, plays a crucial role in various disease-related conditions such as diabetes, obesity, and cancer. Its activity is regulated by phosphorylation events, including phosphorylation of Threonine 389 in the hydrophobic motif by the mammalian target of rapamycin complex 1 (mTORC1) and phosphorylation of Threonine 229 in the activation loop by PDK1 (phosphoinositide-dependent kinase 1). However, other phenomena connected to RPS6KB1 remain unknown. In this study, we employed virtual screening and molecular docking techniques on the molecules in the ZINC library to identify potential inhibitors. Molecular dynamics (MD) simulations and MMGBSA calculations were carried out on promising compounds to determine their binding affinity and stability. We also evaluated the drug-likeness properties of the selected compounds. A comparative study between the native RPS6KB1 structure, co-crystal ligands, and the shortlisted molecules from the ZINC dataset was carried out. The identified molecules possess significant potential for future in vitro and in vivo studies, paving the way for developing effective cancer treatments.Communicated by Ramaswamy H. Sarma.
RESUMO
This paper reports on the findings from a study that aimed to identify and characterize the constituents of Ocimum basilicum extract using gas chromatography-mass spectrometry (GC-MS) analysis, as well as assess the physicochemical properties and stability of nanoemulsions formulated with O. basilicum extract. The GC-MS analysis revealed that the O. basilicum extract contained 22 components, with Caryophyllene and Naringenin identified as the primary active constituents. The nanoemulsion formulation demonstrated excellent potential for use in the biomedical field, with a small and uniform particle size distribution, a negative zeta potential, and high encapsulation efficiency for the O. basilicum extract. The nanoemulsions exhibited spherical morphology and remained physically stable for up to 6 months. In vitro release studies indicated sustained release of the extract from the nanoemulsion formulation compared to the free extract solution. Furthermore, the developed nanoformulation exhibited enhanced anticancer properties against K562 cells while demonstrating low toxicity in normal cells (HEK293). The O. basilicum extract demonstrated antimicrobial activity against Pseudomonas aeruginosa, Candida albicans, and Staphylococcus epidermidis, with a potential synergistic effect observed when combined with the nanoemulsion. These findings contribute to the understanding of the constituents and potential applications of O. basilicum extract and its nanoemulsion formulation in various fields, including healthcare and pharmaceutical industries. Further optimization and research are necessary to maximize the efficacy and antimicrobial activity of the extract and its nanoformulation. RESEARCH HIGHLIGHTS: This study characterized the constituents of O. basilicum extract and assessed the physicochemical properties and stability of its nanoemulsion formulation. The O. basilicum extract contained 22 components, with Caryophyllene and Naringenin identified as the primary active constituents. The nanoemulsion formulation demonstrated excellent potential for biomedical applications, with sustained release of the extract, low toxicity, and enhanced anticancer and antimicrobial properties. The findings contribute to the understanding of the potential applications of O. basilicum extract and its nanoemulsion formulation in healthcare and pharmaceutical industries, highlighting the need for further optimization and research.
