The potentials of six thiosemicarbazide derivatives towards corrosion inhibition were investigated theoretically using density functional theory (DFT) and quantitative structural-activity relationships (QSARs) methods. Their performance as corrosion inhibitors were evaluated using their calculated quantum chemical parameters such as molecular weight, softness, electronegativity, dipole moments, hardness, bandgap energy (\Delta E), highest occupied molecular orbital energy (EHOMO), and the lowest unoccupied molecular orbital energy (ELUMO). Regression analysis was carried out using the ordinary least square method to develop a model that establishes the relationship between chemical parameters and inhibition efficiencies that have been measured experimentally. According to the results, quantum chemical parameters confirm the inhibition potential of TSC5 to be greater than TSC2, while the predicted inhibition efficiencies of the studied thiosemicarbazide derivatives correspond to experimentally reported values with a root mean square error (%) of 1.116 and correlation coefficient of 0.998. The high correlation demonstrates and validates the quantum chemical approach’s reliability in studying corrosion inhibition on a metal surface. The validation of the developed model internally and externally demonstrates that it is robust and stable, with high predictability

This study presents a comprehensive computational evaluation of the antioxidant properties, physicochemical characteristics, pharmacokinetics, and toxicity profiles of two naturally occurring flavonoids—luteolin and isorhamnetin. Using quantum chemical descriptors and density functional theory (DFT) at the B3LYP/6-31G(d,p) level, we assessed the bond dissociation enthalpy (BDE), adiabatic ionization potential (AIP), proton dissociation enthalpy (PDE), proton affinity (PA), and electron transfer enthalpy (ETE) of both compounds. Isorhamnetin demonstrated superior antioxidant potential, with lower BDE values (79 kcal/mol in vacuum and 71 kcal/mol in water) compared to luteolin (84 and 82 kcal/mol, respectively), suggesting enhanced hydrogen atom donation capacity via the HAT mechanism. Bond order analysis showed higher stability in O3–H1 and O6–H8 bonds (up to 0.773), indicating site-specific reactivity. Pharmacokinetic simulations predicted high gastrointestinal absorption and blood-brain barrier permeability for both compounds, with zero violations of Lipinski, Veber, and Muegge rules. However, toxicity assessments flagged both molecules as mutagenic with medium hERG-related cardiotoxic risk. Notably, isorhamnetin exhibited better aqueous solubility (ESOL class: soluble) than luteolin (moderately soluble), further supporting its potential bioavailability. Overall, isorhamnetin appears to be a more favorable candidate for therapeutic applications, although both require further experimental validation for safety and efficacy.

Kinetics and thermodynamics of gas-phase thermal decomposition of 1-phenylethyl acetate to vinyl benzene and acetic acid (ethanoic) were carried out using the density functional theory (DFT) method at B3LYP/6-31++G**. Geometric parameters obtained include atomic charge distribution, dihedral angles, bond lengths, and bond angle for the ground state reactant (GS), transition state (TS), and the product (PRD) while the thermodynamic parameters such as a change in entropy change (∆S), change in enthalpy (∆Hreaction) and free Gibbs energy were calculated at 623K with an interval of 25K. Kinetic parameters determined include activation energy (Ea), Pre-exponential Arrhenius factor (log A) and rate (k). Geometric results revealed that the decomposition reaction is through asynchronous cleavage of α-ether oxygen bonds and β-carbon-hydrogen in the six-membered cyclic transition state: C2-H1 and C5-O7 bond breaking occurred first while the C9-H1 bond formation process is lagging behind in a single step. The ∆S (5.867 J/mol/K); ∆Hreaction (38.45 kcal/mol), ∆G (39.69 kJ/mol), Ea (43.7 kcal/mol), log A (12.70) and k (6.1 x 10-2 S-1) compared well with the experimental available results in literature at 623K. The intrinsic reaction coordinate (IRC) on the TS structures shows that the reactant connects to the respective minima while the Wilberg bond index shows that the TS possesses 'an early' character closer to the reactant than the products. The theoretical calculation method can be used to study the thermodynamics, mechanism and kinetics of the thermal decomposition of acetates thus reducing the cost, laboratory experiments time and exposure to hazardous chemicals.

The rising incidence of Mpox cases calls for urgent and concerted efforts to identify effective therapeutics in the treatment of the disease. This research article explores standard antimicrobial agents as potential inhibitors of Mpox through in silico analysis targeting the 8CEQ protein, which is key in the survival of the virus. A comprehensive molecular docking approach was employed to assess the binding affinities of 21 common antimicrobial agents used in the treatment of various bacterial infections. This was subsequently followed by ADMET profiling, oral bioavailability analysis, and bioactivity assessments. Twelve (12) ligands were screened for critical properties influencing drug-likeness, including molecular weight, polar surface area, lipophilicity, flexibility, and solubility. Ceftriaxone had the highest binding affinity at-8.1 kcal/mol, followed by Cefepime (-7.5 kcal/mol). The Molecular Dynamics Simulation (MDS) results of the Ceftriaxone_8ceq and Cefepime_8ceq complexes validate their stable interactions in the active site of the Mpox drug target, although Cefepime_8ceq complex was more stable than the Ceftriaxone_8ceq complex. Overall, our findings suggest that Cefepime, Ceftriaxone, Nitrofurantoin, Trimethoprim, Gentamycin, and Cefotetan demonstrate promising inhibitory potentials against Mpox. These results underscore the utility of in silico methodologies in rapid drug repurposing efforts for emerging viral infections. While noting that most of the antimicrobial agents involved in the study were used not only orally but also through other routes of administration, the spectrum of findings suggests that though they have potential for the inhibition of the viral infection, further optimization and development of the identified ligands is required towards the development of reliable and safer novel anti-Mpox therapeutic agents.