Multiscale Modeling and Characterization of Graphene Epoxy Nanocomposite.

This study aims to characterize graphene epoxy nanocomposite properties using multiscale modeling. Molecular dynamics was used to study the nanocomposite at the nanoscale and finite element analysis at the macroscale to complete the multiscale modeling. The coupling of these two scales was carried out using the Irving-Kirkwood averaging method. First, the functionalization of graphene was carried and 6% grafted graphene was selected based on Young's modulus and the tensile strength of the grafted graphene sheet. Functionalized graphene with weight fractions of 1.8, 3.7, and 5.6 wt.% were reinforced with epoxy polymer to form a graphene epoxy nanocomposite. The results showed that the graphene with 3.7 wt.% achieved the highest modulus. Subsequently, a functionalized graphene sheet with an epoxy matrix was developed to obtain the interphase properties using the MD modeling technique. The normal and shear forces at the interphase region of the graphene epoxy nanocomposite were investigated using a traction-separation test to analyze the mechanical properties including Young's modulus and traction forces. The mean stiffness of numerically tested samples with 1.8, 3.7, and 5.6 wt.% graphene and the stiffness obtained from experimental results from the literature were compared. The experimental results are lower than the multiscale model results because the experiments cannot replicate the molecular-scale behavior. However, a similar trend could be observed for the addition of up to 3.7 wt.% graphene. This demonstrated that the graphene with 3.7 wt.% shows improved interphase properties. The macroscale properties of the graphene epoxy nanocomposite models with 1.8 and 3.7 wt.% were comparatively higher.

Superalkali nature of the Si9M5 (M = Li, Na, and K) Zintl clusters: a theoretical study on electronic structure and dynamic nonlinear optical properties.

Zintl clusters have attracted widespread attention because of their intriguing bonding and unusual physical properties. We explore the Si9 and Si9M5 (where M = Li, Na, and K) Zintl clusters using the density functional theory combined with other methods. The exothermic nature of the Si9M5 cluster formation is disclosed, and the interactions of alkali metals with pristine Si9 are shown to be noncovalent. The reduced density gradient analysis is performed, in which increased van der Waals interactions are observed with the enlargement of the size of alkali metals. The influence of the implicit solvent model is considered, where the hyperpolarizability (ßo) in the solvent is found to be about 83 times larger than that in the gas phase for Si9K5. The frequency-dependent nonlinear optical (NLO) response for the dc-Kerr effect is observed up to 1.3 × 1011 au, indicating an excellent change in refractive index by an externally applied electric field. In addition, natural bonding orbitals obtained from the second-order perturbation analysis show the charge transfer with the donor-acceptor orbitals. Electron localization function and localized orbital locator analyses are also performed to better understand the bonding electrons in designed clusters. The studied Zintl clusters demonstrate the superalkali character in addition to their remarkable optical and nonlinear optical properties.

Crystal growth, Hirshfeld analysis, optical, thermal, mechanical, and third-order non-linear optical properties of Cyclohexylammonium picrate (CHAP) single crystal.

The organic single crystals of Cyclohexylammonium picrate (CHAP) had been grown using the method of slow evaporation solution growth. A determination was made regarding the solubility of the substance. The crystal's lattice cell parameters and morphology were characterized using single-crystal X-ray diffraction and powder X-ray diffraction techniques. The HRXRD techniques were utilized to assess the crystal quality. The functional groups of CHAP material were identified through the use of FT-IR and FT-Raman analysis. A Hirshfeld surface analysis was performed to investigate the formation of hydrogen bonds between N-H⋯O and C-H⋯O molecules. The grown crystals were examined in optical and thermal investigations utilizing UV-visible and TGA, DSC techniques. Mechanical analysis is used to quantify surface properties, such as work hardening coefficient and void volume. Z-scan analysis was utilized to calculate the non-linear refractive index (n2), nonlinear absorption (ß), and third-order non-linear susceptibility (χ3).

Computational analysis of anti-cancer drug hydroxyurea adsorption on nanocages of gold, silver and copper: SERS and DFT assessment.

The use of nanostructures in targeted drug delivery is effective in decreasing anticancer drug toxicity. Here, we discuss the theoretically predicted adsorption and interaction behavior of hydroxyurea [HU] with nano metal cages (nmC). HU interact the nmC through the N4 in primary amine with energies of -29.776, -30.684 and -22.105 kcal/mol for Au, Ag and Cu cage, respectively. As a result of reactivity studies, HU complexes with nmC (Au/Ag/Cu) are becoming more electrophilic and this gives the nmC system their bioactivity. It is suggested that nanocage is going to change the FMO's energy levels by means of absorption, so that it is used in drug administration. DOS and MEP were accomplished to gain additional understandings into the reactivity of proposed complexes. Method for improving the Raman signal of biomolecules is surface enhanced Raman scattering (SERS), which uses nanosized metal substrates. Chemical enhancement is evidenced by Mulliken charge distributions of all systems for detection and chemical compositions and exerts a significant role in determining them. In HU complexes containing nmC (Au/Ag/Cu), electron density was detected via ELF and LOL calculations. Based on the results of a non-covalent interaction (NCI) analysis, Van der Waals/hydrogen bonds/repulsive steric - interactions have been found. The title compound will also be analyzed in order to determine its bioactivity and drug likeness parameters, as a result, we will able to create a molecule with a highly favorable pharmacological profile and use the docking method to determine the values of the interaction energies for drug delivery. This study suggests that adsorption of drugs on nanocage surface occurs physically and functionalizing the nanocage has increased adsorption energy.

Nationwide Etoricoxib Injection Clinical Experience (NICE): Real-World Evidence in Indian Patients.

Introduction Pain is a major health issue globally. Etoricoxib, a highly selective COX-2 inhibitor, given orally, has been found to be efficacious and safe in the management of acute and chronic pain. Oral etoricoxib has been extensively studied; however, there is a lack of research exploring the use of etoricoxib via alternative routes, specifically intramuscular (IM) injection. This study aimed to evaluate the effectiveness and safety of an innovative and novel formulation of IM etoricoxib injection 90 mg/mL in the management of patients with acute pain in India. Method This was a real-world, multicenter, retrospective, observational study to investigate the effectiveness and safety of IM etoricoxib injection in the management of patients with acute pain in India (outpatient setting). The clinical data of 383 patients from 42 centers across India were collected from November 2022 to April 2023. Following approval from the site investigator, comprehensive patient-level information encompassing demographic and clinical variables as well as comorbidities was collected and entered into a case report form. Approval from the Independent Ethics Committee (IEC) and Institutional Review Board (IRB) was sought. The safety and effectiveness at 30 minutes and 60 minutes of IM etoricoxib injection were then analyzed. Results Among the studied patients, etoricoxib was used for the management of knee arthritis, fracture, post-traumatic pain, postoperative cases, acute back pain, back injury, torn ligament, and muscle strain and sprain. Of 383 patients, 98.17% had moderate-to-severe pain at baseline on the visual analogue scale (VAS) (0 being no pain and 10 being severe unbearable pain). The percentage of patients with severe pain reduced to only 6.78% and 4.17% at 30 minutes and 60 minutes, respectively. The improvement in the VAS score was statistically significant from baseline to 30 minutes and 60 minutes, and at 60 minutes compared to 30 minutes (p < 0.0001). More than half the patients (56.91%) had no pain at the site of the injection. Most of the doctors (70.23%) opined that the IM etoricoxib injection was better than their currently used NSAID injections for pain relief. Only 12.79% of patients required rescue analgesia post-IM etoricoxib injection. IM etoricoxib injection was well tolerated as 98.69% of the patients did not experience or report any adverse events post-IM injection. Conclusion This real-world, multicenter, retrospective, observational study across India demonstrated that the innovative and novel formulation of etoricoxib (90 mg/mL IM injection) was effective and well-tolerated in the management of acute pain. Overall, this study provides valuable insights into the real-world effectiveness and safety of IM etoricoxib injections, suggesting it could be a promising therapy for the management of acute pain for optimal patient benefit.

Major histocompatibility complex (MHC) gene frequency in acquired dermal macular hyperpigmentation: a case control study.

BACKGROUND: Human leukocyte antigen (HLA) allele frequencies have a known association with the pathogenesis of various autoimmune diseases. METHODS: We recruited 31 Indian patients of acquired dermal macular hyperpigmentation (ADMH) and 60 unrelated, age-and-gender-matched healthy controls. After history and clinical examination, 5 ml of blood in EDTA vials was collected. These samples were subjected to DNA extraction and the expression of HLA A, B, C, DR, DQ-A, and DQ-B was studied. RESULTS: There was a predominance of females with a gender ratio of 23 : 8 and the most common phototype was Fitzpatrick type IV (83.9%). There was a significant association of HLA A*03:01 (OR: 5.8, CI: 1.7-17.0, P = 0.005), HLA B*07:02 (OR: 5.3, CI: 1.9-14.6, P = 0.003), HLA C*07:02 (OR: 4.3, CI: 1.8-9.6, P = 0.001), HLA DRB1*10:01 (OR: 7.6, CI: 1.7-38.00, P = 0.022), and HLA DRB1*15:02 (OR: 31.0, CI: 4.4-341.8, P < 0.001) with patients compared to controls, whereas HLA DQB*03:01 was less associated with patients compared to controls (OR: 0.2, CI: 0.0-0.6, P = 0.009). CONCLUSION: Patients with ADMH are more likely to have the HLA A*03:01, HLA B 07*02, HLA C*07:02, HLA DRB1*10:01, HLA DRB1*15:02 and less likely to have the HLA DQB*03:01 allele. Larger cohort studies may thus be conducted studying these specific alleles.

Effect of Yttrium doping on antibacterial and antioxidant property of LaTiO3.

The advancement of multidrug-resistant bacterial strains and their adverse effects is one of the most significant global health issues. The perovskite nanomaterial with combined antioxidant and antibacterial activities in one molecule has the potential for improved therapeutic solutions. In this work, Yttrium-doped Lanthanum Titanate (LaTi1 -xYxO3, where x = 0, 0.05, and 0.1) was synthesized using auto combustion technique. Excellent crystalline structure with a tetragonal system is revealed by X-ray diffraction analysis (XRD). UV-Visible diffuse reflectance spectroscopy (UV-Vis DRS), Fourier transform infrared (FTIR), and photoluminescence (PL) were used to study its optical characteristics. The field emission scanning electron microscope (FE-SEM) shows rod-like pellet-shaped Yttrium-doped nanostructures, and the elements present were confirmed with the Energy Dispersive X-Ray Analysis (EDAX). Various concentrations of the synthesized materials were tested for antibacterial activity against Gram-positive (Staphylococcus aureus 902) and Gram-negative (E. coli 443) strains using the agar-well diffusion method with gentamicin antibiotic as a positive control. High antibacterial activity of 87.1% and 83.3% was shown by 10% Yttrium-doped LaTiO3 (LY(0.1)TO) at 500 mg/mL against both positive and negative stains, respectively. Moreover, the antioxidant properties of synthesized materials were assessed with IC50 values of 352.33 µg/mL, 458.055 µg/mL, and 440.163 µg/mL for samples LaTi1 - xYxO3, where x = 0, 0.05, and 0.1 respectively. The antibacterial and antioxidant capabilities of the proposed samples illustrate their applicability in various biomedical applications.

Effect of different etching times on the structural, morphological, electrical, and antimicrobial properties of mesoporous silicon.

The present work focuses on the structural, morphological, electrical characteristics, and antibacterial activity of mesoporous silicon (PS) against S. aureus and E. coli. We depict the structural and antimicrobial activity of PS as a result of different etching times (10.0, 20.0, 30.0, 40.0, 50.0, and 60.0 min) with a current density of 100 mA/cm2. The structural and morphological characteristics of synthesized PS have been examined with Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and atomic force microscopy (AFM). FTIR spectra have been used to confirmed the Si-O, Si-O-Si bond and the adsorption on the surface of PS nanoparticles. The formation of pores on the c-Si wafer results in an analysis of a photoluminescence (PL) band at 712 nm, which changes with etching time in a process similar to current density. The correlation exist among etching times and the ideality factor (η) and barrier height (фb). Gram-positive (S. aureus) and Gram-negative (E. coli) bacteria showed enhanced antimicrobial activity against the PS nanoparticles. The synthesized of PS has been shown with good electrical and antimicrobial activities.

Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid - Antiviral study (Hepatitis A, B, and C).

The therapeutic properties of 5-Bromonicotinatic acid (5BNA) were studied for antiviral illnesses like Hepatitis A, Hepatitis B and Hepatitis C and the influence of electron-donating and electron-withdrawing properties of functional groups on the nicotinic acid was evaluated and represented in this study using the DFT approach. The molecular parameters were determined for both gases as well as for various solvent phases. The reactive areas in the compound are examined utilising Fukui analysis. The molecular interactions are accomplished by recognising the different types of bonding found in the compound using the AIM, ELF, LOL, RDG and IRI. Solvation investigations were demonstrated to have an influence on molecular orbital energy, ESP, UV-Vis and NLO analyses. Electron-hole, NBO and Hirshfeld investigations are used to investigate the transfer of charges and interactions inside the molecule. The method of vibrational spectroscopy (IR and Raman) is used to differentiate and identify the various types of vibrations displayed by the compound. The hydropathy plots for the proteins 2A4O, 6CWD and 2OC8 associated with Hepatitis A, Hepatitis B and Hepatitis C illustrate the disquiet and attraction of the amino acids towards the water.

Acquired dermal macular hyperpigmentation: an overview of the recent updates.

Acquired dermal macular hyperpigmentation (ADMH), previously known as macular pigmentation of uncertain etiology (MPUE), is an umbrella concept that unifies the distinct but overlapping acquired dermal pigmentary disorders like lichen planus pigmentosus, ashy dermatosis, erythema dyschromicum perstans, Riehl's melanosis and pigmented contact dermatitis. All of these disorders usually lack a clinically apparent inflammatory phase, are characterised by dermal pigmentation clinically and histologically, and have a variable protracted disease course. Recently, a proposal has been made to classify these disorders into those with and without contact sensitisation. Dermoscopy is essentially similar across the spectrum of these disorders, and is useful for diagnosis and therapeutic response monitoring. Scoring system has been validated for the same. The treatment of ADMH remains challenging, with multiple topicals, oral therapies including mycophenolate mofetil, and lasers tried. Need of the hour is randomised controlled trials to enhance the therapeutic armamentarium.

Influence of Te-Incorporated LaCoO3 on Structural, Morphology and Magnetic Properties for Multifunctional Device Applications.

A high perovskite activity is sought for use in magnetic applications. In this paper, we present the simple synthesis of (2.5% and 5%) Tellurium-impregnated-LaCoO3 (Te-LCO), Te and LaCoO3 (LCO) by using a ball mill, chemical reduction, and hydrothermal synthesis, respectively. We also explored the structure stability along with the magnetic properties of Te-LCO. Te has a rhombohedral crystal structure, whereas Te-LCO has a hexagonal crystal system. The reconstructed Te was imbued with LCO that was produced by hydrothermal synthesis; as the concentration of the imbuing agent grew, the material became magnetically preferred. According to the X-ray photoelectron spectra, the oxidation state of the cobaltite is one that is magnetically advantageous. As a result of the fact that the creation of oxygen-deficient perovskites has been shown to influence the mixed (Te4+/2-) valence state of the incorporated samples, it is abundantly obvious that this process is of utmost significance. The TEM image confirms the inclusion of Te in LCO. The samples start out in a paramagnetic state (LCO), but when Te is added to the mixture, the magnetic state shifts to a weak ferromagnetic one. It is at this point that hysteresis occurs due to the presence of Te. Despite being doped with Mn in our prior study, rhombohedral LCO retains its paramagnetic characteristic at room temperature (RT). As a result, the purpose of this study was to determine the impacts of RT field dependency of magnetization (M-H) for Te-impregnated LCO in order to improve the magnetic properties of RT because it is a low-cost material for advanced multi-functional and energy applications.

Absorption wavelength (TD-DFT) and adsorption of metal chalcogen clusters with methyl nicotinate: Structural, electronic, IRI, SERS, pharmacological and antiviral studies (HIV and omicron).

The DFT B3LYP-LAND2DZ technique is used to examine interactions of Methyl nicotinate with copper selenide and zinc selenide clusters. The existence of reactive sites is determined using ESP maps and Fukui data. The energy variations between HOMO and LUMO are utilised to calculate various energy parameters. The Atoms in Molecules and ELF (Electron Localisation Function) maps are employed to investigate the topology of the molecule. The Interaction Region Indicator is used to determine the existence of non-covalent zones in the molecule. The UV-Vis spectrum using the TD-DFT method and DOS graphs are used to obtain the theoretical determination of electronic transition and properties. Structural analysis of the compound is obtained using theoretical IR spectra. To explore the adsorption of copper selenide and zinc selenide clusters on the Methyl nicotinate, the adsorption energy and theoretical SERS spectra are employed. Furthermore, pharmacological investigations are carried out to confirm the drug's non-toxicity. The compound's antiviral efficacy against HIV and Omicron is demonstrated via protein-ligand docking.

Non-covalent interaction, adsorption characteristics and solvent effect of procainamide anti-arrhythmias drug on silver and gold loaded silica surfaces: SERS spectroscopy, density functional theory and molecular docking investigations.

First-principle calculations were systematically carried out to explore the structural and electronic properties of the non-covalent interaction of procainamide (PA) anti-arrhythmias drug molecules on silver-loaded and gold-loaded silica nanostructures. Computed adsorption energies presented a higher affinity of PA towards the Ag-SiO2 as compared with Au-SiO2 surfaces. The non-covalent interaction analysis revealed a weak van der Waals type of forces and hydrogen bonding, associated with a noticeable repulsive steric interaction. It was conceived that silver and gold decorated silica can be used for drug administration in biological systems due to the fact that their frontier molecular orbital energy levels were considerably altered upon absorption, decreasing the pertinent energy gaps. Moreover, the electronic spectra of PA⋯Ag-SiO2 and PA⋯Au-SiO2 structures investigated in different solvents display a notable blue shift, suggesting that noble metal-loaded silica can be effective in the context of drug delivery systems. Therefore, silver- and gold-decorated silica of three possible drug adsorption scenarios was fully analyzed to realize the associated bioactivity and drug likeness. Theoretical findings suggest that Ag- and Au-SiO2 nanocomposites can be considered potential drug delivery platforms for procainamide in medication protocols.

Spectroscopic profiling, DFT computations, molecular docking and molecular dynamic simulation of biologically active 5-isoquinolinesulfonic acid.

The title compound 5-isoquinolinesulfonic acid (5IQSA) is characterized using the FT-IR, FT-Raman, NMR and UV-Vis spectra. The optimized molecular geometry, vibrational assignments, infrared intensities and Raman scattering are precisely calculated using Density Functional Theory (DFT) with the B3LYP/6-311++G(d,p) basis set. The 1H and 13C NMR chemical shifts are computed and compared with the experimental data. The TD-DFT/M062X/6-311++G(d,p) method is used to compute UV-Vis for different solvents, and the results are compared to UV-Vis spectra obtained experimentally. The HOMO-LUMO band gap energy is calculated for various solvents and compared to the band gap of UV-Vis spectra. Molecular dynamics simulations are used to investigate the biomolecular stability. Non-Linear Optical (NLO) behaviour has been illustrated using hyperpolarizability calculations. Topological studies such as Reduced Gradient Density (RDG), Electron Localization Function (ELF) and Localized Orbital Locator (LOL) are performed. The Molecular Electrostatic Potential (MEP), Natural Bond Orbital (NBO) analysis, Fukui functions and thermodynamic properties were analysed. To explore the biological behaviour of the examined compound, molecular docking was performed to evaluate the hydrogen bond distance and binding energies with (2XA4) kinase inhibitor protein.Communicated by Ramaswamy H. Sarma.

Evaluation of experimental, computational, molecular docking and dynamic simulation of flucytosine.

Flucytosine (5-fluorocytosine), a fluorine derivative of pyrimidine, has been studied both experimentally and quantum chemically. To obtain the optimized structure, vibrational frequencies and other various parameters, the B3LYP method with a 6-311++G(d,p) basis set was used. Atom-in-molecule theory was used to calculate the binding energies, ellipticity and isosurface projection by electron localization of the molecule (AIM). In addition, the computational results from IR and Raman were compared with the experimental spectra. NBO analysis was used to analyze the donor and acceptor interactions. To know the reactive region of the molecule, the molecular electrostatic potential (MEP) and Fukui functions were determined. The UV-Vis spectrum calculated by the TD-DFT/PCM method was also compared with the experimentally determined spectrum. The HOMO-LUMO energy outcomes proved that there was a good charge exchange occurring within the molecule. With DMSO and MeOH as the solvents, maps of the hole and electron density distribution (EDD and HDD) were produced in an excited state. An electrophilicity index parameter was looked at to theoretically test the bioactivity of the compound. To find the best ligand-protein interactions, molecular docking was also carried out with various receptor proteins. In order to verify the inhibitory potency for the receptor protein complex predicted by docking and molecular dynamic simulation studies, the binding free energy of the receptor protein complex was calculated. Using the MM/GBSA technique, we determined the docked complex's binding free energy. To confirm the molecule's drug similarity, a biological drug similarity investigation was also executed.Communicated by Ramaswamy H. Sarma.

Synthesis and investigation of anti-COVID19 ability of ferrocene Schiff base derivatives by quantum chemical and molecular docking.

The recent outbreak of coronavirus disease (COVID-19) has rampaged the world with more than 236 million confirmed cases and over 4.8 million deaths across the world reported by the world health organization (WHO) till Oct 5, 2021. Due to the advent of different variants of coronavirus, there is an urgent need to identify effective drugs and vaccines to combat rapidly spreading virus varieties across the globe. Ferrocene derivatives have attained immense interest as anticancer, antifungal, antibacterial, and antiparasitic drug candidates. However, the ability of ferrocene as anti-COVID-19 is not yet explored. Therefore, in the present work, we have synthesized four new ferrocene Schiff bases (L1-L4) to understand the active sites and biological activity of ferrocene derivatives by employing various molecular descriptors, frontier molecular orbitals (FMO), electron affinity, ionization potential, and molecular electrostatic potential (MEP). A theoretical insight on synthesized ferrocene Schiff bases was accomplished by molecular docking, frontier molecular orbitals energies, active sites, and molecular descriptors which were further compared with drugs being currently used against COVID-19, i.e., dexamethasone, hydroxychloroquine, favipiravir (FPV), and remdesivir (RDV). Moreover, through the molecular docking approach, we recorded the inhibitions of ferrocene derivatives on core protease (6LU7) protein of SARS-CoV-2 and the effect of substituents on the anti-COVID activity of these synthesized compounds. The computational outcome indicated that L1 has a powerful 6LU7 inhibition of SARS-CoV-2 compared to the currently used drugs. These results could be helpful to design new ferrocene compounds and explore their potential application in the prevention and treatment of SARS-CoV-2.

Quantum mechanical, spectroscopic and docking studies of (2E)-1-(4-aminophenyl)-3-(4-benzyloxyphenyl)-prop-2-en-1-one Chalcone derivative by density functional theory - A prospective respiratory drug.

Theoretical investigations on the molecular geometry, vibrational and electronic environment of (2E)-1-(4-aminophenyl)-3-(4-benzyloxyphenyl)-prop-2-en-1-one (APBPP) are presented for the first time. The vibration frequencies simulated were thoroughly analysed employing DFT/B3LYP using 6-311++G(d,p) basis set and compared with experimental FT- Raman and FT- IR data which showed good agreement vice-versa. Optimised molecular equilibrium geometry of the title compound was carried out. Vibrational assignments of wave numbers with PED (potential energy distribution) was done using VEDA software and the quantum chemical calculations of the molecular geometry were scaled using quantum mechanics. The title molecule showcased excellent results on HOMO - LUMO energies, NMR chemical shifts, 3.73 eV band gap, electronegativity (χ), chemical potential (µ), softness (S), global hardness (η). The low softness value (0.261) and thehigh value of electrophilicity index (4.0323) explains the biological activity of the title molecule. The reactive sites of APBPP were thoroughly investigated by Mulliken charges, MEP (Molecular electrostatic Potential) and Fukui functions. Thermo dynamical environment of the title compound for different temperatures were studied which reveals the correlations between entropy (S), heat capacity (C) and enthalpy changes (H) with temperatures. The title compound was docked into the reactive sites of antiviral (SARS-CoV-1,2) and anticancer protein using molecular docking tool and it showed excellent results compared to the ongoing clinical trials. The paper explains the experimental analysis which are in line with the quantum calculations and presents an optimistic evidence via Molecular docking studies. The synthesized compound against various panels of microorganism projects its ability to be the most potential drug to treat various pathologies in pharmacy Industry.

Structural, vibrational, electronic properties, hirshfeld surface analysis topological and molecular docking studies of N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide.

The theoretical (Freebase, Cationic species) and experimental investigations on the molecular structural, spectroscopic characterization, and electronic properties of N2M5MB are reported. The most stable structure of the N2M5MB was analysed by employing Density Functional Theory (DFT) at different functional such as B3LYP, PBEPBE, TPSSTPSS and IEF-PCM (Freebase) and Cationic (B3LYP, IEF-PCM)/ 6-311++G (d,p) basis set level. The Potential Energy Scan (PES) analysis has been employed to investigate the conformational preference of the title molecule. The optimized molecular geometry, vibrational assignments (FT-IR, FT-Raman) of wavenumbers have been performed for freebase, cationic species (Gas, PCM) for the individual modes of vibration. The experimental UV-Vis absorption spectrum was obtained and compared with the simulated (Freebase, Cationic species) Time-Dependent (TD-DFT-M062X) method. The FMO's, electron-hole distributions, HOMA, FLU, Hirshfeld surface analysis, Electrostatic potential surface (ESP), Fukui functions, and topological parameters were discussed. Molecular docking studies were performed for the N2M5MB (ligand) into the active site of targeted proteins (1H22, 4DTL, 5OV9) which belong to AChE inhibitors with the minimum binding energy was detected.