Molecular Electrostatic Potential Studies Research Articles

Study of new p-tolylpiperidin-4-one as an anti-Parkinson agent: Synthesis, spectral, XRD-crystal, in silico study, electronic and intermolecular interaction investigations by the DFT method

This study thoroughly investigated the potential of using 3,3-dimethyl-2,6-di-p-tolylpiperidin-4-one, (DMeTP) as an anti-Parkinson medicine against Parkinson's disease. To accomplish this, DMeTP was synthesized and characterized by various spectral techniques such as FT-IR, NMR, and Mass. The Hirshfeld analysis and finger plot were used in this study to reveal important insights about the intermolecular relations of the compounds. The theoretical analyses of the compound was carried out using Density Functional Theory (DFT) at the level of theory B3LYP/6–311++G (**). The frontier orbital and the molecular electrostatic potential studies proved the chemical stability of the DMeTP structure. Then, weak interactions like hydrogen and Vdw interactions were investigated throughout the topological study (AIM and RDG). The alpha-synuclein protein was used in a molecular docking analysis to uncover inhibitory properties against Parkinson's disease. Additionally, the pharmacokinetic and physicochemical characteristics of the DMeTP molecule were examined using the SwissADME online program.

Synthesis and Characterization of Hexahydropyrimidines and Their New Derivatives

Three new hexahydropyrimidine derivatives 1a – 1c were successfully synthesized using the Mannich-type reaction. Furthermore, the synthesis of three amino bases 2a – 2c was achieved through the reduction reaction of pyrimidine compounds using hydrazine, followed by the substitution reaction of nitro groups at diverse positions. Subsequently, one of the synthesized amino base derivatives 2c underwent conversion into seven Schiff bases 3a – 3g via a condensation reaction involving the aforementioned amino base derivative and a selection of benzaldehyde derivatives. Four amide compounds 4a – 4d have been synthesized by a reaction of the secondary amine group in the pyrimidine ring with benzoyl chloride. The products were subjected to comprehensive characterization employing rigorous analytical techniques, including FT-), 1H-NMR (Proton Nuclear Magnetic Resonance Spectroscopy), and LC-MS (Liquid Chromatography–Mass Spectrometry). Additionally, the Molecular Electrostatic Potential (MEP) study was carried out to further investigate the properties of the synthesized compounds. The yields of the three methods used to synthesise new hexahydropyrimidine derivatives varied depending on the specific substituents added to the aromatic ring.

Synthesis, characterization, crystal structure, DFT, HSA, ADMET prediction and antibacterial activity of thiohydantoin analogues

In this research, we explore the synthesis and pharmacological evaluation of novel heterocyclic molecules, drawing inspiration from certain drugs, specifically thiophenytoin. A batch of thiohydantoin derivatives 2a-2f were synthesized and characterized by FT-IR, 1H NMR, 13C NMR and Mass spectrometry. Compound 2b was also characterized by XR-Diffraction. Then, we evaluated the antibacterial activity in vitro against three strains Rhodococcus equi, Rhodococcus sp GK1 and Rhodococcus sp GK3. Compounds 1 and 2a-f showed similar efficacy compared to the commercial antibiotic chloramphenicol in trials against Rhodococcus equi and Rhodococcus sp GK1. Moreover, derivatives of compound 2, which were alkylated with methyl (2a), propyl (2c), butyl (2d), pentyl (2e), and benzyl (2f) groups, showed significant antibacterial activity against the Rhodococcus sp GK3 strain. Additionally, the molecular structure of 2b was examined through Hirshfeld surface analysis (HSA), density functional theory (DFT) calculations and Molecular Electrostatic Potential (MEP) study. Enabling the identification of electrophilic, nucleophilic centers and predict potential intermolecular interactions. Finally, ADMET studies were conducted to explore the pharmacokinetics of the title compounds as antibacterial drugs.

Thiosemicarbazone ligands based transition metal complexes: A multifaceted investigation of antituberculosis, anti‐inflammatory, antibacterial, antifungal activities, and molecular docking, density functional theory, molecular electrostatic potential, absorption, distribution, metabolism, excretion, and toxicity studies

Infectious diseases have held a prominent place in the history of humanity, shaping societies, influencing medical advances, and affecting the lives of individuals on a global scale and are caused by a variety of pathogens that lead to a wide range of illnesses. Among this diverse group of ailments, tuberculosis (TB), inflammatory conditions, and various bacterial and fungal diseases stand out as major challenges that have long plagued humanity. Thus, the aim of this research is delve a significant combatting agent against TB, inflammation, bacterial and fungal deformities. To explore the above facts and to examine the therapeutic potential, the previously synthesized thiosemicarbazones (1–2) and their Co (II), Ni (II), Cu (II), Zn (II) complexes (3–10) of benzaldehydes and 4‐(4‐ethylphenyl)‐3‐thiosemicarbazide were proposed for in vitro investigation by microplate Alamar Blue, bovine serum albumin, and serial dilution methods. The compound (10) demonstrates almost double effectiveness in controlling TB dysfunction (minimum inhibitory concentration [MIC] value 0.006 ± 0.001 μmol/mL), surpassing streptomycin, whereas (6) and (9) have comparable TB inhibition efficacy to streptomycin. The compound (10) also has the highest potency for inflammation (6.75 ± 0.09 μM), bacterial (0.0066 μmol/mL), and fungal (0.0066 μmol/mL) ailments among the tested compounds with comparable inhibition abilities to their respective standard drugs. Moreover, molecular docking (targeting the PDB ID 6H53 and 1CX2 proteins), density functional theory (DFT), molecular electrostatic potential (MESP), and absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluations were performed against the highly efficient ligand (2) and its complexes (7–10) to validate the in vitro results. In this endeavor, our aim is to actively participate in the continuous initiatives aimed at fighting infectious diseases and enhancing global health and overall well‐being.

Magnetic properties of laterally connected super-zethrene chains: Insights from spin-polarized calculations

This study investigates the optimized molecular structures, stability, electronic, optical, and transport properties of super-zethrene (SZ) chains connected by C-atoms. Through computational analysis, the research uncovers intriguing structural features, such as SZ's planarity compared to non-planar conformations in derivatives. Binding energy calculations reveal increasing stability with the increase of the connected SZ, with 3SZ-3C emerging as the most stable configuration. Spin-polarized calculations show that SZ has antiferromagnetic spin ordering that is kept unchanged after connection with an even number of C-atoms. In some chains connected with an odd number of C-atoms, the chain becomes ferromagnetic with spin-triplet multiplicity. Spin-up electronic characteristics exhibit consistent trends, except for 2SZ-3C, with energy gap reductions tied to higher n, notably in 3SZ-2C and 2SZ-2C. Quantum stability parameters and electrical conductivity evaluations emphasize desirable electronic attributes, suggesting potential applications. Molecular electrostatic potential (MEP) studies pinpoint reactive sites, crucial for understanding chemical behavior. UV–Vis absorption spectra demonstrate distinctive optical transitions influenced by n and m variations. Current/voltage profiles showcase unique electrical trends, highlighting saturation points linked to the number of connecting carbon atoms. Collectively, this study provides a comprehensive exploration of laterally connected SZ chains, revealing their structural, electronic, optical, magnetic, and electrical properties, offering prospects for diverse electronic and optoelectronic applications.

Exploring the Molecular Mechanism of the Antioxidant Activity of Medicine and Food Homology Licorice Flavonoids Based on Pharmacophore Theory and Quantum Calculations

Licorice flavonoids are a kind of flavonoids extracted from the root of licorice, which have good antioxidant activity and are widely used in the food industry. In the early research of the research group, it has been found that the antioxidant activity of licorice flavonoids can be altered by solvent mediation. However, the molecular mechanism underlying the antioxidant properties of licorice flavonoids is still not fully understood. Therefore, this study aims to explore the molecular mechanism underlying the antioxidant activity of licorice flavonoids based on the principles of pharmacophore theory and quantum computing. Firstly, network pharmacology will be employed to study the antioxidant properties of licorice flavonoids. The major active components and key structural features responsible for the antioxidant activity in licorice flavonoids will be screened using pharmacophore theory and further validated through molecular docking. Lastly, quantum computing will be utilized to uncover the potential mechanism underlying their antioxidant activity. Pharmacophore studies have shown that licochalcone B, retrochalcone, isoliquiritin, and isoliquiritigenin exhibit low predicted IC50 values, indicating that these compounds are key components of licorice flavonoids in the antioxidant process. Molecular electrostatic potential (MEP) and frontier molecular orbital studies have shown that licochalcone B, retrochalcone, isoliquiritin, and isoliquiritigenin all exhibit certain chemical reactivity. Quantum computing studies have found that the para-phenol hydroxyl group on the core structure of licochalcone B, isoliquiritigenin, retrochalcone, and isoliquiritin is a crucial functional group for the antioxidant activity of flavonoid compounds. In general, this study successfully elucidated the mode of action of licorice flavonoids in the antioxidant process, providing some guidance for the synthesis of new antioxidant compounds.

Fluorescence property and solvent effect on m-bromosalicylaldehyde derivative; insights from synthesis, characterization, antimicrobial activity and computational studies

The Schiff base was synthesized using the m-bromosalicylaldehyde and ethylenediamine in 1:1 mole ratio. Using the infrared, UV, fluorescence and 1H-13CNMR spectral analysis the m-bromosalicylaldehyde derivative structure was confirmed. Using DFT study the compound structure was optimized. Local energy decomposition (LED) analysis calculated binding energy is -9.19 kcal/mol. The molecule 5BRSET is a optical material, its wavelength is 512 nm and 784 nm respectively. We used three different solvents to calculate the non-linear optical, HOMO-LUMO and molecular electrostatic potential studies, when compared to other solvent the water is showed good activity. Using topological analysis we confirms the localization and delocalization electrons from the synthesized compound. The non-covalent interaction study confirms the intermolecular and intermolecular hydrogen bondings. The natural bond orbital analysis calculation showed the interactions between and within the molecule. A docking study was done on the molecule, and the results show that 5BRSET interacts well with the crystal structure of hypothetical protein (PDB ID: 2EA9). The molecule is moderate activity, which is confirmed by antimicrobial activity.

Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib

The titled compound TA structure was optimized in B3LYP/cc-pVDZ basis set using Gaussian software. In natural bond orbital analysis the highest stabilization energy is 82.3 kcal/mol, which is confirmed by LP(1)-C19 to antibonding π*(C13-C14). Electron localization and delocalization areas are confirmed by wavefunction studies. The Gaussian-16w software establishes thermodynamic properties for a titled compound which is confirmed by various solvents. The HOMO and LUMO analysis ethanol have the highest energy gap value, which is 5.88 eV. In molecular electrostatic potential study nitrogen is the nucleophilic attack (blue color) and oxygen is the electrophilic attack (red color). In non-linear optical (NLO) study water solvent shows the highest dipole moment activity. The docking study showed the greatest binding affinity score of −4.08 kcal/mol.

Indapamide analogue a promising drug: Synthesis, a novel crystal structure, HSA/DFT/XRD, greener pastures biological study

A new indoline derivative, N-allyl-4-chloro-3-(N,N-diallylsulfamoyl)-N-(2-methylindolin-1-yl)benzamide (ASIB), indapamide analogue, has been synthesized via the N-allylation reaction and characterized by ESI-MS, IR, 1H & 13C NMR. The geometric parameters of the title compound, whose crystallographic structure has been defined by X-ray diffraction, have been calculated by Density Functional Theory (DFT), B3LYP, 6–311++G(d,p) basis set. For these operations, the data obtained by X-ray diffraction was used as initial values, and the calculated geometric parameters and experimental results were compared. In order to understand intermolecular interactions, Molecular Electrostatic Potential (MEP) and Hirshfeld Surface Analysis (HSA) studies were figured out for the molecule. Frontier Molecular Orbitals (FMO's) were created, and Energy Gap between Lowest Unoccupied Molecular Orbital (LUMO) and Highest Occupied Molecular Orbital (HOMO) was calcculated. Adapting Greener Pastures Biological Study (GPBS) aims to conduct a fair comparative study using accessible computer-aided software. ASIB, Indapamide, Asunaprevir, Danoprevir, and Vaniprevir were docked together using the same conditions and parameters to ensure a fair comparison. The binding scores against 6LU7 were −6.6, −7.1, −8.4, 7.6, and −7.9 kcal/mol−1 for ASIB, Indapamide, Asunaprevir, Danoprevir, and Vaniprevir, respectively. A relation between the molecule's binding score was due to the hydrophobic and hydrogen interactions between the ligand and the receptor's active amino acid residues. Worth pointing out here that the free energy and environmentally friendly in Silico molecular docking method aims mainly to rank ASIB, and Indapamide with respect to the approved drugs used in this study. Results support further investigation of ASIB as non-toxic a Diuretic, anti-COVID-19 and powerful antiviral drug as an indapamide derivative. Way2drug-PASS, Pro Tox-II and SwissADME are online software tools used in this study. Absorption, distribution, metabolism, excretion and toxicity (ADMET) properties of ASIB and its starting material (Indapamide) were compared.

Analyses on the reactivity, topology and bioactivity of Fluazinam using density functional theory

Quantum chemical computations were initiated to perform geometry optimization of Fluazinam by B3LYP/6–311 ++ G (d, p) basis set employing the DFT approach. Sample of Fluazinam dissolved in dichloromethane yielded single crystals for analysis through slow evaporation technique. For the objective of characterizing the title molecule, spectroscopic methods such as FT-IR, FT-Raman, NMR, and UV-Vis studies were used. The carbon atoms coupled to nitrogen atoms exhibit the strongest de-shielded signals, according to the NMR spectra. The observed UV-Vis spectrum is correlated with the computed spectrum. Natural Bond Orbital analysis interprets the charge delocalization within the molecule. Frontier molecular orbital (FMO), Molecular electrostatic potential (MEP) and Fukui function analyses were conducted to identify the chemical reactivity and hence the stability of the compound is evinced. Frontier molecular orbital study endorses a band gap of 3.66 eV which facilitates intra-molecular charge transfer. MEP study infers that the electronegative atoms behave as an electrophile while the hydrogen and carbon atoms take the nucleophilic reactivity. Weak covalent interactions as well as N-H…O intra-molecular hydrogen bonding were understood from the topology analyses. Molecular docking confirmed good binding affinity of -8.1 and – 7.6 Kcal/mol with the target proteins which were then ratified from the experimental activity assay showing a larger inhibition zone than the compared standard Nystatin.

Synthesis, Antioxidant and Antiproliferative Evaluation, Molecular Docking and DFT Studies of Some Novel Coumarin and Fused Coumarin Derivatives.

N'-[(4-Chloro-2-oxo-2H-chromen-3-yl)methylene]-2-cyanoacetohydrazide (3) was synthesized in excellent yield from the condensation of 4-Chloro-2-oxo-2H-chromene-3-carbaldehyde with cyanoacetohydrazide. Compound 3 was utilized as a building block to synthesize novel coumarin and heterocycle-fused coumarin derivatives. The chemical structures of all the new coumarin compounds were identified by spectral analyses. Some of the new coumarins compounds were screened in human cancer cell lines (HEPG-2, MCF-7, HCT-116 and PC-3) to learn about their cytotoxic effects in addition to the study of their DNA damage and antioxidant activity. Three of these compounds exhibited remarkable antioxidant and anti-proliferative activities. Moreover, they have the capability to protect DNA from damage induced by bleomycin. Molecular docking, DFT and molecular electrostatic potential studies were performed on the compounds in vitro.

Density Functional Theory (DFT) Study of Methyl 2-methoxycyclohex-3-ene-1-carboxylate for structure optimization, transition state, vibrational, electronic and PES scan

The current investigation is carried out to study stability of Diels-Alder adduct methyl 2-methoxycyclohex-3-ene-1 where (a) and (e) represent axial and equatorial orientation of group .The region-selective mechanism of Diels-Alder reaction between 1-methoxy 1,3butadiene (1) and methyl acrylate (2) to give methyl 2-methoxycyclohex-3-ene-1-carboxylate (3) is studied using Density Functional Theory (DFT). There are three possible stereo-chemical products possible for this reaction such as axial-axial (a,a), equatorial-equatorial (e,e) and axial-equatorial (a,e). Density Functional Theory was carried out to study the optimized molecular structure and the Potential Energy Surface (PES) Scan. The Frontier Molecular Orbital (FMO) energy calculations were carried out and HOMO LUMO energy gap was calculated to analyse the stability and reactivity. The Molecular Electrostatic Potential (MEP) study was carried out to analyse the surface of the molecule. FTIR spectra show the vibrational analysis of molecule.

DFT and QSAR studies of PTFE/ZnO/SiO2 nanocomposite

Polytetrafluoroethylene (PTFE) is one of the most significant fluoropolymers, and one of the most recent initiatives is to increase its performance by using metal oxides (MOs). Consequently, the surface modifications of PTFE with two metal oxides (MOs), SiO2 and ZnO, individually and as a mixture of the two MOs, were modeled using density functional theory (DFT). The B3LYPL/LANL2DZ model was used in the studies conducted to follow up the changes in electronic properties. The total dipole moment (TDM) and HOMO/LUMO band gap energy (∆E) of PTFE, which were 0.000 Debye and 8.517 eV respectively, were enhanced to 13.008 Debye and 0.690 eV in the case of PTFE/4ZnO/4SiO2. Moreover, with increasing nano filler (PTFE/8ZnO/8SiO2), TDM changed to 10.605 Debye and ∆E decreased to 0.273 eV leading to further improvement in the electronic properties. The molecular electrostatic potential (MESP) and quantitative structure activity relationship (QSAR) studies revealed that surface modification of PTFE with ZnO and SiO2 increased its electrical and thermal stability. The improved PTFE/ZnO/SiO2 composite can, therefore, be used as a self-cleaning layer for astronaut suits based on the findings of relatively high mobility, minimal reactivity to the surrounding environment, and thermal stability.

Synthesis, spectroscopic elucidation (FT-IR, FT-Raman, UV–vis), quantum chemical computation (PES, FMO, HOMO–LUMO, MEP, NLO, Hirshfeld) and molecular docking studies on 2-thiophenecarboxamide crystal

2TPCA single crystals were grown by slow evaporation technique, vibrational and electronic analyses have been carried out. Density functional (DFT/B3LYP) method with 6-31G** basis set used to calculate infrared intensities and Raman scattering data, vibrational wavenumbers and to study molecular geometry, optimal structure. Inter molecular Interactions, HOMO–LUMO, dipole moment, polarizability, first order hyper polarizability, Molecular electrostatic potential studies on 2TPCAare investigated. The conformational analysis carried out to predict more stable structure of 2TPCA.Intermolecular interactions evaluated using Hirshfeld Surface analysis. The calculated band gap energy of HOMO and LUMO used to study the stability, hardness and softness, electron affinity, electro negativity, chemical potential, ionization potential, electro negativity, electrophilicity of the compound. Molecular Docking analysis of 2TPCA with macromolecule HMG-CoA protein performed to predict the binding orientation, affinity and activity of the compounds.

Electron density, charge transfer, solvent effect and molecular spectroscopic studies on 2,2-Dimethyl-N-pyridin-4-yl-propionamide – A potential antioxidant

Quantum-level theoretical studies employing density functional theory and spectral methods such as Fourier Transform-Raman, Fourier Transform-Infrared, and Ultraviolet–Visible have been conducted on the chemical 2,2-Dimethyl-N-pyridine-4-yl-propionamide (2DNP4YP). Density functional theory computes the equilibrium geometry, numerous molecular components, atom bonding, and vibrational frequencies. The 2DNP4YP has undergone topological analyses using the Quantum Theory of Atoms in Molecules (QTAIM) to determine the inter and intramolecular charge transfer as well as calculated the Natural Bond Orbital study. By the Time Dependent-Density Functional Theory (TD-DFT) technique with several solvents and a simulated UV–Vis spectrum, the absorption of maximum wavelengths is found. The biological activity of the 2DNP4YP is explained by all other significant electronic factors utilizing the Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular Orbitals energy values from the Density Functional Theory style. The Non-Linear Optical (NLO) properties of 2DNP4YP were investigated by changing the keyword in the same basis set. Molecular Electrostatic Potential (MEP) and Fukui function studies are used to identify the reactive regions around the molecule.

Structural vibrational analysis (FT-IR, FT-Raman), electronic studies based on solvents (UV–Vis, non-linear optics, frontier molecular orbitals, molecular electrostatic potential, natural bond orbital and Fukui evaluation) and Hirshfeld surface analysis on 4-chloroacetophenone

The quantum mechanical DFT method is used to analyze spectral study for the title compound 4-chloroacetophenone (4CAPN) and the observations are compared with experimental results. The geometrical parameters bond lengths and bond angles are generated by DFT method with 6–311++G(d,p) basis set. Using solvents water, DMSO, ethanol and methanol, NLO properties are calculated, global descriptors are computed from HOMO-LUMO orbitals, the reactivity sites are analyzed from Molecular Electrostatic Potential (MEP) studies. From UV spectral analysis, UV–Vis spectra of 4CAPN are simulated and analyzed using the represented solvents. From Fukui function analysis, the electrophilic and nucleophilic spots are acknowledged. Using Multiwave function, the wave functional properties such as ELF, LOL and RDG are investigated in gas phase. Using Hirshfeld analysis, the molecular interactions are predicted.

Vibrational spectroscopic, electronic influences, reactivity analysis and molecular docking studies of 2-Fluoro-4-iodo-5-methylpyridine

Geometrical optimization along with spectroscopic survey and electronic scrutiny of 2-Fluoro-4-iodo-5-methylpyridine were carried out by exercising Density-functional theory. The intramolecular hydrogen bonding interaction of the caption compound was investigated by means of the Natural Bond Orbital analysis. The Highest Occupied Molecular Orbital & Lowest Unoccupied Molecular Orbital energies, Mulliken charges, and Non-Linear Optic properties were procured in dissimilar liquids to analyze the solvent influence. The Theoretic Ultraviolet-visible spectrum of the investigation compound has been accomplished using Time-dependent density-functional theory in different solvents chosen. A Molecular Electrostatic Potential study has been achieved and conferred in terms of color distribution shows the reactive regions for protein interactions. Additionally, Electron localization function, Localized orbital locator and Reduced density gradient analysis of the caption compound were also studied. Furthermore, to reveal the biological importance of the caption compound, drug-likeness parameters have been computed and docking of the heading compound into the energetic site of the target proteins were performed to confirm that this compound has drug behavior.

Computational studies on sulfonamide drug molecules by density functional theory

This paper reports the complete theoretical investigation of Sulfonamide drugs namely Sulfadiazine (SDZ), Sulfamerazine (SMZ) and Sulfamethazine (SMZ) using the Density functional theory (DFT) at B3LYP, CAM-B3LYP and B3PW91 level of theories with 6-311++G(d,P) basis set. The geometrical parameters namely bond lengths and bond angles are computed and compared with the literature values. The frontier molecular orbitals (FMO) have been computed. In addition, the global reactivity descriptors have been calculated using FMO to shine a light on the chemical reactivity and stability of titled molecules. The molecular electrostatic potential (MEP) study has been used to find out the preferred sites for electrophilic and nucleophilic attacks in the titled molecules. The Mulliken atomic charge distribution has been carried out at same level of theories and basis set. The NLO optical parameters have been computed for titled molecules to check their candidature for NLO applications. The assignment of FT-IR spectra of titled molecules has been carried out by potential energy distribution (PED) using the VEDA software. Natural bonding orbitals (NBO) are computed and used to identify the most possible intensive intermolecular interactions.

Gallic acid-cholesterol conjugate: Synthesis spectroscopic characterization and quantum chemical calculations-an experimental and theoretical approach

Gallic acid is the major constituent in fruits Phyllanthusemblica (amla), of the family phyllanthaceae. Gallic acid was first methylated to 3,4,5 trimethoxygallic acid, which upon esterification using steglich method with cholesterol resulted in the product (3S,8S,10R,13R,17R) -10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro - 1H - cyclopenta[a]phenanthren-3-yl 3,4,5-trimethoxybenzoate. The synthesized compound has been characterized by 1H NMR, 13C NMR, UV, FT-IR and mass spectroscopy. Density functional theory (B3YLP) using a 6-31G (d,p) basis set has been used for quantum chemical calculations. The reactive site and reactivity within the molecule are rendered by global and local reactivity descriptors, whereas AIM (Atom in a molecule) approach illustrated weak molecular interactions within the molecule. The energies of HOMO and LUMO and frontier orbital energy gap are calculated by time dependent DFT approach using the IEFPCM model. A small value for the HOMO-LUMO energy gap indicates easier charge transfer within the synthesized compound. The nucleophilic and electrophilic reactivity is determined by MEP (molecular electrostatic potential) studies. The values calculated for polarizability, dipole moment, and first hyperpolarizability are used to depict the NLO (nonlinear optical) property of the synthesized compound.

Effect of Amino, Chloro, and Methyl Functional Groups on 4-(4-Hydroxyphenyl) Piperazine by Density Functional Theory and Molecular Docking Studies

By using density functional theory (DFT), the FT-Raman, FT-IR, and UV–visible spectra of 1-amino-4-(4-hydroxyphenyl) piperazine (1AM4HPP), 1-chloro-4-(4-hydroxyphenyl) piperazine (1CL4HPP), and 1-methyl-4-(4-hydroxyphenyl) piperazine (1ME4HPP) are carried out. The comparative donor and acceptor interactions are studied for all title compounds using the NBO method. The charge transfer, chemical parameters, and biological activities are examined by highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy results. By density functional theory NLO properties of 1AM4HPP, 1CL4HPP, and 1ME4HPP are studied. The qualitative information of the molecules is carried out using molecular electrostatic potential (MEP) studies. The thermodynamic properties like entropy (S), enthalpy (H), and heat capacity (Cp) are estimated at various temperatures. For each compound, molecular docking is carried out with suitable proteins.