![]() The results suggests that the CPBSFe complex has the highest activity, which is close to the reference. The prepared compounds were tested as antimicrobial agents against selected strains of bacteria and fungi. Moreover, geometry optimizations for the synthesized ligands and complexes were conducted using the Gaussian09 program through the DFT approach, to find the best structures and key parameters. The prepared complexes were fully characterized with spectral and physicochemical tools such as IR, NMR, CHN analysis, TGA, UV-visible spectra, and magnetic moment measurements. Two tetradentate dibasic chelating Schiff base iron (III) chelates were prepared from the reaction of 2,2′-((1E,1′E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(4-bromophenol) (PDBS) and 2,2′-((1E,1′E)-((4-chloro-1,2-phenylene)bis(azanylylidene))-bis(methanylylidene))bis(4-bromophenol) (CPBS) with Fe3+ ions. According to the findings, the four top binding molecules may be used as potent and safe PDE5 inhibitors and could potentially be Significant drug-likeness characteristics with lower toxicity profiles. Further, the four top binding bioactive molecules demonstrated The four top binding bioactive molecules were further validated for a stable binding affinity with the PDE5Įnzyme and conformation during the MD simulation period as compared to the apoprotein and standard PDE5 inhibitor complexes. ), and Apigetrin (−11.20 kcal mol−1)) showed the top binding affinities with the PDE5 enzyme, much more powerful than the standard PDE5 inhibitor (−9.80 kcal mol−1). Four bioactive molecules (Bufadienolide (−12.30 kcal mol−1 Molecular dynamics (MD) simulation modeling was performed to investigate the stability of PDE5–ligand complexes. Pharmacokinetics (ADME), toxicity, and several physicochemical properties of bioactive molecules were assessed to confirm their drug-likeness property. The 28 identified bioactive molecules wereĭocked against the phosphodiesterase type 5 (PDE5) enzyme and compared with the standard PDE5 inhibitor (sildenafil). ![]() Graph theoretical network principles were applied to identify the ideal target (phosphodiesterase type 5) and rebuild the network to visualize the responsible signaling genes, proteins, and enzymes. A total of 28 bioactive molecules were identified from this target plant through public repositories, and their chemical structures were drawn using Chemsketch software. for reaching and maintaining penile erection before and during sexual intercourse through in silico molecular docking and dynamics simulation tools. The main goal of this study was to predict highly effective molecules from M. commonly referred to as the touch-me-not plant, and its extract are important sources of new lead molecules in drug discovery research. ![]() Plants and their derived molecules have been traditionally used to manage numerous pathological complications, including male erectile dysfunction (ED).
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