“…This criterion states that drug molecules must possess the following basic molecular characteristics: molecular weight <500, octanol–water partition coefficient (log P ) < 5 number of hydrogen bond donors (HBD) <5 and number of hydrogen bond acceptors (HBA) <10. 42 Table 1 demonstrates that synthesized compound 3 follows Lipinski's rule of five and is thus appropriate for oral drug candidates.…”
Here, organosilane based magnetic iron oxide nanoparticles were developed by grafting synthesized organosilane onto the surface of magnetic silica nanoparticles and used as a turn-on fluorescent sensor for Al (III)...
“…This criterion states that drug molecules must possess the following basic molecular characteristics: molecular weight <500, octanol–water partition coefficient (log P ) < 5 number of hydrogen bond donors (HBD) <5 and number of hydrogen bond acceptors (HBA) <10. 42 Table 1 demonstrates that synthesized compound 3 follows Lipinski's rule of five and is thus appropriate for oral drug candidates.…”
Here, organosilane based magnetic iron oxide nanoparticles were developed by grafting synthesized organosilane onto the surface of magnetic silica nanoparticles and used as a turn-on fluorescent sensor for Al (III)...
In 2022, a global outbreak of Mpox (formerly monkeypox) occurred in various countries across Europe and America and rapidly spread to more than 100 countries and regions. The World Health Organization declared the outbreak to be a public health emergency of international concern due to the rapid spread of the Mpox virus. Consequently, nations intensified their efforts to explore treatment strategies aimed at combating the infection and its dissemination. Nevertheless, the available therapeutic options for Mpox virus infection remain limited. So far, only a few numbers of antiviral compounds have been approved by regulatory authorities. Given the high mutability of the Mpox virus, certain mutant strains have shown resistance to existing pharmaceutical interventions. This highlights the urgent need to develop novel antiviral drugs that can combat both drug resistance and the potential threat of bioterrorism. Currently, there is a lack of comprehensive literature on the pathophysiology and treatment of Mpox. To address this issue, we conducted a review covering the physiological and pathological processes of Mpox infection, summarizing the latest progress of anti-Mpox drugs. Our analysis encompasses approved drugs currently employed in clinical settings, as well as newly identified small-molecule compounds and antibody drugs displaying potential antiviral efficacy against Mpox. Furthermore, we have gained valuable insights from the process of Mpox drug development, including strategies for repurposing drugs, the discovery of drug targets driven by artificial intelligence, and preclinical drug development. The purpose of this review is to provide readers with a comprehensive overview of the current knowledge on Mpox.
“…In addition to novel drugs, chemical ligands, broad-spectrum antivirals, and broadly neutralizing antibodies, it is worth noting that the prophylactic and therapeutic aspects of medicinal plants and herbs, their extracts and metabolites, phytochemicals, immunity-enhancing foods, and dietary nutrition have shown potentials for countering several important infectious pathogens and deadly viruses, including Mpox and MARV ( Khan et al., 2023 ; Nguyen, 2023 ; Pourhajibagher and Bahador, 2023 ). O-rhamnosides, including Kaempferol-O-rhamnosides, are a class of polyphenolic compounds with a variety of beneficial biological effects, such as antimicrobial, antioxidant, and anti-inflammatory properties ( León-Figueroa et al., 2022 ; Velavan and Meyer, 2022 ).…”
The increasing incidence of Monkeypox virus (Mpox) and Marburg virus (MARV) infections worldwide presents a significant challenge to global health, as limited treatment options are currently available. This study investigates the potential of several O-rhamnosides and Kaempferol-O-rhamnosides as Mpox and MARV inhibitors using molecular modeling methods, including ADMET, molecular docking, and molecular dynamics/MD simulation. The effectiveness of these compounds against the viruses was assessed using the Prediction of Activity Spectra for Substances (PASS) prediction. The study’s primary focus is molecular docking prediction, which demonstrated that ligands (L07, L08, and L09) bind to Mpox (PDB ID: 4QWO) and MARV (PDB ID: 4OR8) with binding affinities ranging from -8.00 kcal/mol to -9.5 kcal/mol. HOMO-LUMO based quantum calculations were employed to determine the HOMO-LUMO gap of frontier molecular orbitals (FMOs) and to estimate chemical potential, electronegativity, hardness, and softness. Drug similarity and ADMET prediction assessments of pharmacokinetic properties revealed that the compounds were likely non-carcinogenic, non-hepatotoxic, and rapidly soluble. Molecular dynamic (MD) modeling was used to identify the most favorable docked complexes involving bioactive chemicals. MD simulations indicate that varying types of kaempferol-O-rhamnoside are necessary for successful docking validation and maintaining the stability of the docked complex. These findings could facilitate the discovery of novel therapeutic agents for treating illnesses caused by the Mpox and MARV viruses.
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