IEF-PCM Solvation Model Research Articles

Solvents and their influence on electronic properties in IEFPCM solvation model, anticancer activity, and docking studies on (E)-2-((4-chlorobenzylidene) amino)phenol

The Schiff base (E)-2-((4-chlorobenzylidene)amino)phenol (4CL2AM) has been synthesized from 4-chlorobenzaldehyde and 2-aminophenol. Spectroscopic techniques like FTIR, Raman, UV, fluorescence, and NMR were used to characterize the synthesized compound. The experimental data well matched with the DFT method (B3LYP/cc-pVDZ basis set). The frontier molecular orbital (FMO), molecular electrostatic potential (MEP), and electronic spectra (UV–visible) analysis were conducted on three different solvents such as gas, DMSO, and water. The frontier molecular orbital (FMO) analysis calculated the HOMO-LUMO energy gap as 4.0109 eV, 4.0406 eV, and 4.0411 eV for the gas phase, DMSO, and water respectively. Molecular electrostatic potential (MEP), localized orbital locator (LOL), and electron localize function (ELF) analysis revealed positions of localized and delocalized orbitals as well as electrophilic and nucleophilic attack sites. The natural bond orbital analysis (NBO) predicted highest stabilization energy was 33.37 kcal/mol. The locations of the covalent and non-covalent interactions were investigated by density overlaps region indicator (DORI), interaction region indicator (IRI), and noncovalent interaction (NCI) analysis. Drug likeness and ADME analysis were investigated. In vitro, anticancer activity studies revealed against MCF-7 breast cancer cell lines. In the molecular docking study, the predicted lowest binding energy is −5.77 kcal/mol for the 6NLV-4CL2AM system.

Molecular interaction studies of Gamma-aminobutyric acid (GABA) in an aqueous medium at various temperatures: A comprehensive analysis using volumetric, thermoacoustic and DFT methods

The interaction of Gamma-aminobutyric acid (GABA) in an aqueous medium at various concentrations (0.101–1.086) mol·kg−1 as a function of temperature is being studied using volumetric, viscosity and acoustic analysis. The calculation of apparent molar volume (VΦ), partial molar volume (V∅o), apparent molar isentropic compression (Kϕ) and partial molar isentropic compression (Kϕ0) of GABA in an aqueous medium has been done by measuring the densities and speed of the sound in the temperature range of 298.15–323.15 K. The thermo-acoustic parameters like adiabatic compressibility (βs), acoustic impedance (Z), intermolecular free length (Lf), relative association (RA), relaxation time (τ), internal pressure (πi), enthalpy (ΔH), Gibbs free energy (ΔG), and change in entropy (ΔS) are also computed. The strength of the hydrogen bond interaction of GABA in an aqueous medium and its dipole moment are calculated using single-point energy calculations. These calculations employ IEFPCM and PCM solvation models using DFT/B3LYP and MP2 methods with the 6-311G++ (d, p) basis set. The outcomes are interpreted in terms of hydrogen bond interactions that exist in the mixture.

In vitro cytotoxicity activity (MTT assay), experimental spectral investigations, quantum computational, solvents performance, and biological evaluation on N-tert-Butoxycarbonylimidazole

N-tert-Butoxy carbonyl imidazole is investigated computationally and compared with experimental results. Also, vitro assay studies are done. Computational techniques are cost effective and less time-consuming process. DFT techniques with basis set B3LYP are executed on the title compound which gives accurate and efficient results thus significant in drug design. Optimized geometry is developed and for detailed geometry FT IR, FT RAMAN are done. UV, FMO, NLO, NBO are the studies carried out to get electronic properties of N-tert-Butoxy carbonyl imidazole. Studies with Different green solvents such as water, DMSO with IEFPCM solvation model are carried out along with gas phase. LOL, ELF, MEP and RDG studies are done for topological analysis. Experimental studies such as FT IR, FT RAMAN, UV were done in supporting theoretical results. Drug likeness, Molecular docking studies are done in analyzing biological activity of N-tert-Butoxy carbonyl imidazole. Results suggests that this compound has a good potential in treating cervical cancer and nontoxic in nature. Also, vitro assay studies are done on the title compound and cytotoxicity has been identified.

Solvation model, Vibrational analysis, Electronic level, Non-Covalent interactions and Molecular docking investigations of 6-Chloro-2-(4-Aminophenyl)-1H-Benzimidazole

6-Chloro-2-(4-Aminophenyl)-1H-Benzimidazole compound were synthesized and characterized by SC-XRD, FT-IR, FT-Raman, UV–Vis, 1H NMR, and 13C NMR and analyzed with experimental data. The DFT approach with the B3LYP functional and 6-311++G(d,p) basis set was used to calculate the geometry parameters and wavenumbers of the title compound. Electronic absorption spectra and 1H–13C NMR studies have been computed in gas and solvents (dimethylsulfoxide, chloroform, and H2O) by using the TD-DFT and the IEFPCM solvation model. The HOMO-LUMO energy band gap has also been determined. To identify the electron localization density and weak interactions, the Multiwin-3.8 was subjected to a topological analysis and non-covalent interactions, including ELF, LOL, DORI and ED.Studies of donor–acceptor connections were performed using NBO analysis. To calculate contributions to the molecular orbitals, TDOS was determined. Molecular electrostatic potential (MEP) reveals the chemical reactivity sites for the reaction. The antibacterial activity of the compound has been assessed with a zone of inhibition by the well diffusion method using a panel of selected gram-positive Staphylococcus aureus (MTCC-3160), Enterococcus faecalis (MTCC-3159) and gram-negative Pseudomonas aeruginosa (MTCC-4030), Escherichia coli (MTCC-1667) bacterial strains that have shown better activity than the standard drug (Ciprofloxacin). Finally, molecular docking and pharmacokinetics have been agreed upon to understand the binding energy of the ligand–protein interaction.

Influence of the solvents through molecular structure, wavefunction studies, biological activity prediction and molecular docking studies of 4,4-((1,2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) bis(2-methoxyphenol)

The compound was synthesized via Schiff base method with o-phenylenediamine and vanillin. IR, 1H NMR, 13C NMR, and UV–Visible spectroscopy were used to describe the new CS7 compound. Optimizing the molecule with the help of Gaussian-16 and Gauss vies-06 software package and B3LYP/cc-pVDZ basis set, we discovered good agreement between the theoretical and experimental approaches. The local energy decomposition (LED) has been performed using the PBE0-D3/deft-TZVP basis set and DLPNO-CCSD(T) coupled cluster level. Absorption spectra were calculated with TD-DFT and the IEFPCM solvation model with dimethyl sulfoxide as the solvent. This agrees with experimental findings, and the estimated electronic spectrum closely matches the observed one at its apex. Both the calculated NMR study and DMSO as a solvent were employed in the conventional GIAO approach. According to its physicochemical features, CS7 has a drug-like nature of low to moderate intensity. The docking experiment result from the PASS study indicated that CS7 had a moderate binding energy score when it navigated the E. coli (2ZM5) protein.

Right Answer for the Right Reason? Benchmarking Protocols and Pitfalls on a Ru-Metathesis Example.

A layered meta-benchmarking analysis was devised with the aim of illustrating how to produce an experimental/computational protocol for the method selection and estimation of Gibbs energies of catalytically prominent reactions. Our test subject involved the active-latent equilibrium through the cis-trans isomerism of two metathesis catalysts: mesitylene-Ru-SCF3-Cl and diisopropylphenyl-Ru-SCF3-Cl. The strategy was two-fold: first to perform a computational benchmark for the energies in the gas phase, followed by benchmarking the enthalpy and the Gibbs energy, including solvation and entropy, from experimental references. This "wedding cake" build-up of subsequent methods applied to our particular small test reaction indicates that: (1) DLPNO-CCSD(T)/CBS works well as a reference method for large systems. (2) Among several functionals ωB97XD and M06 were the most accurate. (3) Choosing between IEF-PCM and SMD solvation models turned out to be case dependent. (4) For the vibrational entropic component, low-frequency vibrations often produce humungous errors, which can be improved by Cramer and Truhlar's or Grimme's methods; however, their cut-off parameters had to be lowered from their standard values. (5) Solvation methods are important for enthalpies, but they are inadequate for entropies. (6) All of these components are equally important for the accuracy of organometallic complexes' reactions. The only way to find the right method for the right reasons is to be sure to match all of the Gibbs energy terms to benchmarked experimental and computational values.

Vibrational and computational study on the characterization of Ag-Threonine complex

The current manuscript is emphasized on the vibrational spectroscopic study of l-Threonine-TCA (LTh-TCA) complex and metal-based complexes such as (l-Threonine-TCA)Ag [(LTh-TCA)Ag] and (l-Threonine-TCA)Ag2 [(LTh-TCA)Ag2] investigated under the Raman, FTIR and UV–vis techniques. The most favourable binding sites of the mentioned complexes were predicted under the density functional theory (DFT) evaluated using the B3LYP method and LANL2DZ basis set. The quantum chemical parameters of the complexes calculated under the DFT method affirm the chemical reactivity, bioactive property and distribution of electrons within the atoms of the molecules. The electronic transition of the atoms are analysed using the UV–vis simulation method performed under the IEFPCM solvation model by employing methanol as solvent. The AIM analysis is carried out to understand the interaction types manifested by the mentioned complexes. The bioactivity score and drug-likeness properties of the complexes are also analysed. The theoretical and experimental vibrational wave numbers of L-Th-TCA complex and its metal-based complexes are compared with each other and are found in good agreement with each other. The potential binding regions of the mentioned compounds with 1QCY collagen receptor is evaluated using the molecular docking analysis.

Photophysical properties of (E)-4-((1-phenylethylidene)amino)-N-(pyrimidin-2-yl) benzenesulfonamide; synthesis, characterization, wavefunction and docking studies

The (E)-4-((1-phenylethylidene)amino)-N-(pyrimidin-2-yl) benzenesulfonamide (ACEDA) were synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on ACEDA. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model were used to study the calculated UV–Visible spectrum. The HOMO-LUMO, MEP, and NLO properties were carried out using DFT/B3LYP/cc-pVDZ basis set. The NBO calculations are used to study how charges move between and within the molecule and stability of this molecule. A pharmacological analysis is done using online tool like Swiss-ADME, to see if the molecule could be potential drug candidate; this evaluation looks at the drug-likeness, ADME and eco-friendly toxicity properties of the ACEDA molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking.

Synthesis, characterization, computational, excited state properties, wave function, and molecular docking studies of (E)-4-((2-hydroxybenzylidene)amino)N-(thiazol-2-yl) benzenesulfonamide

The compound (E)-4-((2-hydroxybenzylidene)amino)N-(thiazol-2-yl) benzene sulfonamide (SATH) was synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on SATH. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model was used to study the calculated UV–Visible spectrum. The HOMO-LUMO, MEP, and NLO properties were carried out DFT/B3LYP/cc-pVDZ basis set in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and the stability of this molecule. A pharmacological analysis is done using an online tool like Swiss-ADME, to see if the molecule could be a potential drug candidate; this evaluation looks at the drug-likeness, ADME, and eco-friendly toxicity properties of the PFPT molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking against 6ZZB protein.

Theoretical study on the radical scavenging activity of gallic acid

The global descriptors of the chemical activity: ionization potential IP, electron affinity EA, chemical potential μ, absolute electronegativity χ, molecular hardness η and softness S, electrophilicity index ω, electro-donating ω-, electro-accepting ω+ powers as well as Ra and Rd indexes for gallic acid (GA) in the gas phase and water medium have been determined. To this aim, the HOMO and LUMO energies were calculated using the DFT method at the B3LYP, M06–2X, LC-ωPBE, BHandLYP, ωB97XD/cc-pVQZ theory levels using C-PCM, IEF-PCM and SMD solvation models, enabling more accurate descriptor calculations than those carried out so far. Quantum-chemical computations were also applied to investigate the GA structure and thermodynamic parameters characterizing its radical scavenging properties. To this aim, the full optimization of the neutral GA and its radical, cationic and anionic forms in vacuum and water medium has been performed, and then the bond dissociation enthalpy BDE, adiabatic ionization potential AIP, proton dissociation enthalpy PDE, proton affinity PA, electron transfer enthalpy ETE, gas phase acidity Hacidity and free Gibbs acidity Gacidity in water have been determined. The calculations revealed that GA in vacuum scavenges free radicals via hydrogen atom transfer (HAT), whereas in water (polar) medium by sequential proton loss electron transfer (SPLET). Analysis of the global activity descriptors of GA indicates that only B3LYP method combined with different solvation models satisfactory reproduces LUMO-HOMO energies and provides the smallest value of the total electron energy of GA. Among the parameters of chemical activity, the indexes Ra and Rd are the most independent of the computational method and the solvation model used. They can be recommended as a reliable source of information on the antioxidant activity of chemical compounds.

Synthesis, computational, experimental antimicrobial activities and theoretical molecular docking studies of (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N-(thiazole-2-yl) benzenesulfonamide

The compound (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N-(thiazole-2-yl) benzene sulfonamide (5NVTH) was synthesized and characterized by the Infrared, UV-Visible, and NMR analysis. The compound theoretical study was done by using DFT. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model was used to study the calculated UV-Visible spectrum. The HOMO-LUMO, MEP, and NBO properties were carried out in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and the stability of this molecule. A pharmacological analysis is done using an online tool like Swiss-ADME, to see if the molecule could be a potential drug candidate; this evaluation looks at the drug-likeness, ADME, and eco-friendly toxicity properties of the 5NVTH molecule. Auto-dock suite is used for molecular docking study and discovery studio is used for analyzing the docking results. Antimicrobial activity studies indicate the compound Klebsiella pneumonia and Candida albicans have good antibacterial and antifungal activity compared to positive control and other microorganisms.

Synthesis, computational, molecular docking studies and photophysical properties of (Z)-N-(pyrimidin-2-yl)-4-(thiophen-2-ylmethylene)amino) benzenesulfonamide

The (Z)-N-(pyrimidin-2-yl)-4-(thiophen-2-ylmethylene)amino) benzenesulfonamide (TH2DA) were synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on TH2DA. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model were used to study the calculated UV–Visible spectrum. The HOMO-LUMO, MEP, and NLO properties were carried out in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and stability of this molecule. A pharmacological analysis is done using online tool like Swiss-ADME, to see if the molecule could be potential drug candidate; this evaluation looks at the drug-likeness, ADME and eco-friendly toxicity properties of the TH2DA molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking studies.

Synthesis, Computational, Electronic spectra, and molecular docking studies of 4-((diphenylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide

The 4-((diphenylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide (BENDA) was synthesized and characterized by the Infrared, UV-Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on BENDA. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model was used to study the calculated UV-Visible spectrum. The HOMO-LUMO, MEP, and NLO properties were carried out in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and the stability of this molecule. A pharmacological analysis is done using an online tool like Swiss-ADME, to see if the molecule could be a potential drug candidate; this evaluation looks at the drug-likeness, ADME, and eco-friendly toxicity properties of the BENDA molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking against 5UVC protein.

Synthesis, Electronic Structure, UV–Vis, Wave Function, and Molecular Docking Studies of Schiff Base (Z)-N-(Thiazol-2-yl)-4-((Thiophene-2-ylmethylene)Amino)Benzenesulfonamide

The (Z)-N-(thiazol-2-yl)-4-((thiophene-2-ylmethylene)amino)benzenesulfonamide (TH2TH) were synthesized. The geometry was optimized by density functional theory (DFT) method. The titled compound week interaction and main binding areas confirmed by topological analysis. The simulated UV–Vis spectrum was calculated by TD-DFT method using IEFPCM solvation model. The HOMO-LUMO, molecular electrostatic potential, and nonlinear optical properties were carried out in the DFT method using gas phase. The pharmacological properties and toxicity were carried out using Swiss-ADME online tools, this result shows titled compound good drug-likeness properties. The molecular docking done using autodock software, against 5LOF protein.

Synthesis, characterization, computational, excited state properties, wave function and molecular docking studies of (E)-1-(perfluorophenyl)-N-(p-tolyl) methanimine

The compound (E)-1-(perfluorophenyl)-N-(p-tolyl)methanimine (PFPT) was synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on PFPT. The compound molecular structure and geometry were defined using DFT. Topological studies, like electron localized function, localized orbital locator, average localized ionization energy, and reduced density gradient studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model used to study the calculated UV–Visible spectrum, we used two different solvents. The HOMO-LUMO, MEP, and NLO properties were carried out by DFT/B3LYP/cc-pVDZ in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and the stability of this molecule. A pharmacological analysis is done using an online tool like Swiss-ADME, to see if the molecule could be a potential drug candidate; this evaluation looks at the drug-likeness, ADME, and eco-friendly toxicity properties of the PFPT molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking against 2QFA protein.

Spectroscopic, Computational(DFT), Quantum mechanical studies and protein-ligand interaction of Schiff base 6,6-((1,2-phenylenebis(azaneylylidene))bis(methaneylylidene))bis(2-methoxyphenol) from o-phenylenediamine and 3- methoxysalicylaldehyde

Infrared, 1HNMR, 13CNMR, and VU-Visible spectroscopy have been used to characterize the novel 6,6-((1,2-phenylenebis(azaneylylidene))bis(methaneylylidene))bis(2-methoxyphenol) (CS2). The compound was optimized from B3LYP with a cc-pVDZ basis set, which also was compared to the DFT method with good agreement. The absorption spectrum was computed with the TD-DFT method with the IEFPCM solvation model and the solvent is dimethyl sulfoxide, this is same for the experimental method; the observed electronic spectra peak is very close to calculated one. The calculated NMR study was used for the standard GIAO method and the solvent is DMSO. The experimental nmr study solvent is dmso. Physicochemical properties are indicating the compound CS2 has a moderate drug likeness character. The docking result is the compound CS2 was a moderate binding energy score through E.coli (1RQI) protein; based on the PASS study results.

Synthesis, spectral, structural features, electronic properties, biological activities, computational, wave function properties, and molecular docking studies of (E)-4-(((pentafluorophenyl) methylene) amino)-N-(pyrimidin2-yl)benzenesulfonamide

Infrared, Raman, 1HNMR, 13CNMR, and VU-Visible spectroscopy have been used to characterize the newly synthesized compound (E)-4-((perfluorophenyl)methylene)amino)-N-(pyrimidin2-yl) benzene sulfonamide (PFDA). The compound was optimized from B3LYP with a 6-311++G(d,p) basis set, which also was compared to the DFT method with good agreement. The absorption spectrum was computed with the TD-DFT method with the IEFPCM solvation model and the solvent is dimethyl sulfoxide, this solvent same for the experimental method; the observed electronic spectra peak is 355 nm and the theoretical peak is 350 nm, this absorption is almost same in theoretical and experimental. The calculated NMR study was used for the standard GIAO method and the solvent used for DMSO both for theoretical and experimental methods. Physicochemical properties are indicating the compound PFDA has a good drug-likeness character and obeys the Lipinski rule five. The agar disc well diffusion method was applied for antibacterial and antifungal activity; the Gentamicin antibiotic, Amphotericin B, was chosen as the standard drugs. The docking result is the compound PFDA was a very high binding affinity which is −10.9 kcal/mol; based on the PASS study results.

Intermolecular interaction study of Ag-amino acid biomolecular complex using vibrational spectroscopic techniques and density functional theory method

Nowadays, people are more healthy skin conscious which leads to a healthy and beneficial lifestyle. There are different skin products in the market and many are coming up according to consumer demand. In the present study, we have chosen three molecules D-Proline, TCA and Ag metal that are very much beneficial for the skin and synthesize their biomolecular complex. The study of their biomolecular complex at the atomic level shall help to produce potential drugs having high efficacy and fewer side effects. The present paper emphasizes the interaction study of silver (Ag) metal ions with amino acid D-Proline and the solute-solvent mixture of D-Proline and Trichloroacetic acid (TCA) under the Raman, FTIR and UV-Vis experimental techniques. The favourable binding sites of D-Proline, (D-Proline)Ag, (D-Proline)Ag2, D-Proline-TCA, (D-Proline-TCA)Ag and (D-Proline-TCA)Ag2 complexes are studied using the B3LYP method with a LANL2DZ basis set. The study includes electronic and molecular behaviour examined under MEP surface study, frontier molecular orbital analysis, NBO analysis, and AIM analysis to investigate the type of interactions between the metal and the ligand. The IEFPCM solvation model is undertaken to execute the UV-Vis simulation using methanol as solvent. BSSE method is carried out to provide an appropriate interacting environment. The complexes' drug-likeness properties and bioactivity score are studied to understand their bioactivity and pharmacokinetics. The Autodock tool is implemented to execute the molecular docking study of the complexes with the preferable binding sites of 1QCY collagen receptor.

Synthesis, structural, DFT, quantum chemical modeling and molecular docking studies of (E)-4-(((5-methylfuran-2-yl)methylene)amino) benzenesulfonamide from 5-methyl-2-furaldehyde and sulfanilamide

Schiff base (E)-4-(((5-methylfuran-2-yl)methylene)amino) benzene sulfonamide (5M2FNI) compound was synthesized with coordination of 5-methyl-2-furaldehyde and sulfanilamide. After synthesis, the compound was studied with characterization studies like Infrared, UV–Visible, and FT-Raman. 5M2FNI compound compared with theoretical study consuming DFT with support of Gaussian 09 software package. The Infrared and FT-Raman were subtracted after DFT way and B3LYP/6311++G(d,p) and B3LYP/cc-PVDZ basis set. The electronic spectrum was designed from a TD-DFT system with B3LYP/6311++G(d,p) and B3LYP/cc-PVDZ basis set levels, with IEFPCM solvation model and the solvent is DMSO for both basis sets. The physical properties (ADMET) show an excellent bioactivity score which is 0.55 were calculated from the Swiss ADME online tool. The MD lessons were planned since Auto-dock software and patchdock online server it shows highest binding affinity score is −7.51 kcal/mol and −9.76 kcal/mol interacted with 4Z3D protein. Discovery Studio is used for protein preparation. Wave function like ELF, LOL, ALIE, and RDG shows excellent results is calculated from Multiwfn software.

(E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies

(E)-4-((4-bromobenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide were synthesized with condensation of 4-bromobenzaldehyde and sulfadiazine (4BRDA). This compound characterized with FTIR and Electronic spectra in experimental part. The calculated part used for DFT mode and B3LYP with 6311++G(d,p) basic set. IR designed with B3LYP/6311++G(d,p) basic set, and UV–Vis spectra computed with TD-DFT (time-dependent density functional theory) mode with same basic set level, with IEFPCM solvation model and dimethyl sulfoxide used for solvent. ADME properties considered with Swiss ADME online tools. Molecular docking calculation calculated with patch-dock online server. The Multiwfn software used for compute the ELF, RDG and LOL.