Isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate (IDPC) was synthesized and characterized via spectroscopic (FT-IR and NMR) techniques. Hirshfeld surface and topological analyses were conducted to study structural and molecular properties. The energy gap (E_g), frontier orbital energies (E_HOMO, E_LUMO) and reactivity parameters (like chemical hardness and global hardness) were calculated using density functional theory with B3LYP/6–311++G (d,p) level of theory. Molecular docking of IDPC at the active sites of SARS-COVID receptors was investigated. IDPC molecule crystallized in the centrosymmetric triclinic ($P\overline{1}$) space group. The topological and Hirshfeld surface analysis revealed that covalent, non-covalent and intermolecular H-bonding interactions, and electron delocalization exist in the molecular framework. Higher binding score (-6.966 kcal/mol) of IDPC at the active site of SARS-COVID main protease compared to other proteases suggests that IDPC has the potential of blocking polyprotein maturation. H-bonding and π-cationic and interactions of the phenyl ring and carbonyl oxygen of the ligand indicate the effective inhibiting potential of the compound against the virus.

Background: Corrosion is a threat to material strength and durability. Electron-rich organic inhibitor may offer good corrosion mitigation potentials. In this work, anti-corrosion potentials of nine derivatives of 1H-indene-1,3-dione have been investigated using density functional theory (DFT) approach and molecular dynamics (MD) simulation. Chemical reactivity descriptors like energies of lowest unoccupied molecular orbital (E_LUMO), highest occupied molecular orbital (E_HOMO), electron affinity (A), ionization potential (I), energy gap (ΔE_gap), global hardness (η), global softness (σ), electronegativity (χ), electrophilicity (ω), number of transferred electrons (ΔN) and back-donation (ΔE_{back-donation}) were computed at DFT/B3LYP/6-31G(d) theoretical level. The local reactive sites and the charge partitioning on the compounds were studied using Fukui indices and molecular electrostatic potential (MEP) surface analysis. The adsorption behavior and the binding energy of the inhibitors on Fe (110) surface in hydrochloric acid solution were investigated using MD simulation. Results: The high chemical reactivity, kinetic instability and good corrosion inhibition potentials demonstrated by the inhibitors are rationalized based on their high E_HOMO, A, σ, ΔN, ΔE_{back-donation}, and low ΔE_gap, E_LUMO, I and η. A wide difference of approximately 2.4–3.2 eV between the electronegativities of iron and the 1H-inden-1,3-diones suggests good charge transfer tendency from the latter to the low-lying vacant d-orbitals of iron. The heteroatoms (O and N) and the aromatic moieties are the nucleophilic sites on the inhibitors for effective adsorption on the metal surface as shown by condensed Fukui dual functions and MEP analysis. The MD simulation shows good interaction and strong binding energy between the inhibitor and Fe (110) surface. Conclusions: Effective surface coverage and displacement of H₃O⁺, Cl⁻ and water molecules from Fe (110) surface by the inhibitors indicate good corrosion inhibition properties of the inden-1,3-diones. 2-((4,7-dimethylnaphthalen-1-yl)methylene)-1H-indene-1,3(2H)-dione display low energy gap, strongest binding interaction and most stabilized iron-inhibitor configuration, hence, the best anti-corrosion potential. Graphical

Cancer is a major health concern globally. Orthodox and traditional medicine have actively been explored to manage this disease. Also, corrosion is a natural catastrophe that weakens and deteriorates metallic structures and their alloys causing major structural failures and severe economic implications. Designing and exploring multi-functional materials are beneficial since they are adaptive to different fields including engineering and pharmaceutics. In this study, we examined the anti-corrosion and anti-cancer potentials of 1-(4-methoxyphenyl)-5-methyl-N'-(2-oxoindolin-3-ylidene)-1H-1,2,3-triazole-4-carbohydrazide (MAC) using computational approaches. The molecular reactivity descriptors and charge distribution parameters of MAC were studied in gas and water at density functional theory (DFT) at B3LYP/6-311++G(d,p) theory level. The binding and mechanism of interaction between MAC and iron surface was studied using Monte Carlo (MC) and molecular dynamics (MD) simulation in hydrochloric acid medium. From the DFT, MC, and MD simulations, it was observed that MAC interacted spontaneously with iron surface essentially via van der Waal and electrostatic interactions. The near-parallel alignment of the corrosion inhibitor on iron plane facilitates its adsorption and isolation of the metal surface from the acidic solution. Further, the compound was docked in the binding pocket of anaplastic lymphoma kinase (ALK: 4FNZ) protein to assess its anti-cancer potential. The binding score, pharmacokinetics, and drug-likeness of MAC were compared with the reference drug (Crizotinib). The MAC displayed binding scores of -5.729 kcal/mol while Crizotinib has -3.904 kcal/mol. MD simulation of the complexes revealed that MAC is more stable and exhibits more favourable hydrogen bonding with the ALK receptor's active site than Crizotinib.Communicated by Ramaswamy H. Sarma.

Inflammations generate uneasiness. This study adopts quantum mechanical and molecular docking approach to model and explore twenty derivatives of ibuprofen as potential non-steroidal anti-inflammatory drug candidates taking ibuprofen as the standard. Optimization and calculation of the drug-like quantum chemical parameters of the compounds were conducted at DFT/B3LYP/6-31G* level of theory. Binding affinity, interaction and inhibition of the potential drug-candidates with human COX-2 receptor were investigated using molecular docking studies. Pharmacokinetic properties were studied. The drug candidates interact effectively and spontaneously with the COX-2 receptor via hydrogen bonding and π-π stacking with great binding affinity. The energy gap, global hardness and softness, and chemical potential of the derivatives suggest that they are kinetically unstable, more chemically reactive than the parent drug and are effective electron donors. From the pharmacokinetic studies, all the derivatives are not substrates to permeability glycoprotein (suggesting reduced therapeutic failure), not efficiently permeable to skin, can be absorbed by human intestine and can cross the blood brain barrier. Some derivatives are potential CYP1A2, CYP2D6 and CYP3A4 inhibitors. All the ibuprofen derivatives exhibit comparable drug-likeness with standard Inflammations generate uneasiness. This study adopts quantum mechanical and molecular docking approach to model and explore twenty derivatives of ibuprofen as potential non-steroidal anti-inflammatory drug candidates taking ibuprofen as the standard. Optimization and calculation of the drug-like quantum chemical parameters of the compounds were conducted at DFT/B3LYP/6-31G* level of theory. Binding affinity, interaction and inhibition of the potential drug-candidates with human COX-2 receptor were investigated using molecular docking studies. Pharmacokinetic properties were studied. The drug candidates interact effectively and spontaneously with the COX-2 receptor via hydrogen bonding and π-π stacking with great binding affinity. The energy gap, global hardness and softness, and chemical potential of the derivatives suggest that they are kinetically unstable, more chemically reactive than the parent drug and are effective electron donors. From the pharmacokinetic studies, all the derivatives are not substrates to permeability glycoprotein (suggesting reduced therapeutic failure), not efficiently permeable to skin, can be absorbed by human intestine and can cross the blood brain barrier. Some derivatives are potential CYP1A2, CYP2D6 and CYP3A4 inhibitors. All the ibuprofen derivatives exhibit comparable drug-likeness with standard