A Comprehensive Study of N-Butyl-1H-Benzimidazole

Imidazole derivatives have found wide application in organic and medicinal chemistry. In particular, benzimidazoles have proven biological activity as antiviral, antimicrobial, and antitumor agents. In this work, we experimentally and theoretically investigated N-Butyl-1H-benzimidazole. It has been shown that the presence of a butyl substituent in the N position does not significantly affect the conjugation and structural organization of benzimidazole. The optimized molecular parameters were performed by the DFT/B3LYP method with 6-311++G(d,p) basis set. This level of theory shows excellent concurrence with the experimental data. The non-covalent interactions that existed within our compound N-Butyl-1H-benzimidazole were also analyzed by the AIM, RDG, ELF, and LOL topological methods. The color shades of the ELF and LOL maps confirm the presence of bonding and non-bonding electrons in N-Butyl-1H-benzimidazole. From DFT calculations, various methods such as molecular electrostatic potential (MEP), Fukui functions, Mulliken atomic charges, and frontier molecular orbital (HOMO-LUMO) were characterized. Furthermore, UV-Vis absorption and natural bond orbital (NBO) analysis were calculated. It is shown that the experimental and theoretical spectra of N-Butyl-1H-benzimidazole have a peak at 248 nm; in addition, the experimental spectrum has a peak near 295 nm. The NBO method shows that the delocalization of the aσ-electron from σ (C1–C2) is distributed into antibonding σ* (C1–C6), σ* (C1–N26), and σ* (C6–H11), which leads to stabilization energies of 4.63, 0.86, and 2.42 KJ/mol, respectively. Spectroscopic investigations of N-Butyl-1H-benzimidazole were carried out experimentally and theoretically to find FTIR vibrational spectra. © 2022 by the authors

Molecular level interaction of solvents (water, benzene and DMSO) analysis of the 2-Bromo-6-nitrotoluene's reactive charge transfer, docking, and spectroscopic properties

The chemical structure of 2-Bromo-6-nitrotoluene was optimized using the B3LYP/6–311++G (d, p) basis set and density functional theory. Calculations were made on the molecules of the substance 2-Bromo-6-nitrotoluene's geometrical-parameters. A variety of DFT techniques, including border atomic orbitals, essential binding orbitals, local reaction descriptors, and molecular electrostatic potentials, are worn to test the reactivity of molecules. Several solvents (water, benzene and DMSO) were examined by UV–vis spectroscopy and vapor phase electronic transition. Estimated efficiency for the most heavily inhabited molecular orbital and even the least vacant molecular orbital describes electron excitation properties. Environmental toxicity, pharmacological similarity, localized orbital location, and electron localized function were assessed. To evaluate the material's metabolic processes, chemical interaction modelling was used. In conclusion, this paper offers a thorough investigation combining spectroscopic and quantum computational methods to evaluate the metabolic function and solvation impact of selected therapeutic substances. The information gathered is therefore very useful in planning for future study

Synthesis, characterization and identification of inhibitory activity on the main protease of COVID-19 by molecular docking strategy of (4-oxo-piperidinium ethylene acetal) trioxonitrate

International audienceIn this investigation a single crystal of (4-oxo-piperidinium ethylene acetal) trioxonitrate (4-OPEAN) was synthesized by modifying the mechanism of gradual evaporation at ambient temperature. The operational groupings are found in the complex material in the elaborate substance, according to the infrared spectrum. Single crystal X-ray diffraction suggests, (4-OPEAN) with the chemical formula (C(7)H(12)NO(2))NO(3) belongs to the orthorhombic space group Pnma and is centrosymmetric in three dimensions with the aforementioned network configurations, a = 11.7185(8) Å, b = 7.2729(6) Å, c = 11.0163(8) Å, Z = 4, V = 938.89(12) Å(3), R = 0.0725 and wR = 0.1762. Many N-H…O and C-H…O hydrogen bridges, both bifurcated and non-bifurcated, link the 4-oxo-piperidinium ethylene acetal cations to the trigonal (NO(3)(-)) anions. Molecular geometry and optimal parameters of (4-OPEAN) have been determined via DFT computations at the theory-level B3LYP/6-311 ++ G(d, p), these have been contrasted with the X-ray data already available. Hirshfeld surface analysis has made it possible for the visualization and quantification of relationships between molecules in the crystal composition. Quantum theory atoms in molecules, electron location function, decreased density gradient, and localized orbital locator research have all been used to explore non-covalent interactions in crystal structure. In order to pinpoint both the nucleophilic and electrophilic locations that support hydrogen bond formation, the molecule electrostatic potential was determined. The greatest and lowest energies of occupied and unfilled molecular orbitals, together with additional derived atomic characteristics, show the material to be extremely stable and hard. According to a molecular docking study, 4-OPEAN may exhibit inhibiting effects on the 6Y84 and 7EJY virus proteins from corona (COVID-19)

Estimation of electrostatic and covalent contributions to the enthalpy of H-bond formation in H-complexes of 1,2,3-benzotriazole with proton-acceptor molecules by IR spectroscopy and DFT calculations

Using the methods of IR-spectroscopy and quantum chemical calculations, we determined the formation of an H-bond between the 1,2,3-benzotriazole molecule and the molecules of acetone, dioxane, DMF, and DMSO. Quantum chemistry methods have been used to calculate the sums of charge changes in the atoms of the 1,2,3-benzotriazole molecule and of proton acceptor molecules (acetone, dioxane, DMF, and DMSO) due to the formation of their complexes with an H-bond (H-complexes NH…O). The sum of charge changes was taken as a contribution of a covalent component to H-bond formation. It has been established that as the sum of charge changes in N, H, and O or H and O, forming the H-complex, increases, the enthalpy of H-complex formation (EF) decreases. On the contrary, the EO of H-complexes increases when the product of the initial charges on the H and O atoms increases. In the absence of H-complexes, the product of charges was considered the electrostatic component of H-bond formation. The criterion of the value of H-bond EF was the value of a low-frequency shift of the initial position of the maximum IR absorption band of the NH vibration of the 1,2,3-benzotriazole molecule relative to its position in a neutral CCl4 solvent. The results of QTAIM, NCI, and RDG analyses showed that the values of energy densities in BCPs have a positive value in the complexes formed by 1,2,3-benzotriazole with acetone, dioxane, and DMFA, and such hydrogen bonds are electrostatic in nature. In the complex formed by 1,2,3-benzotriazole and DMSO, it has a negative value and a covalent character. The data obtained have allowed for two main conclusions: (i) In the formation of the H-complexes of the 1,2,3-benzotriazole molecule with proton-acceptor molecules containing oxygen atoms, the main contribution to H-bond formation is made by the electrostatic component. (ii) The contribution of the covalent component increases with increasing enthalpy of H-bond formation

Catalytic multicomponent synthesis, biological evaluation, molecular docking and in silico ADMET studies of some novel 3-alkyl indoles

A series of novel 3-alkylated indoles were synthesized in good yields under mild reaction conditions using inexpensive, readily available, and environmentally benign glycolic acid catalyst. This new catalytic multicomponent reaction is attractive for diversity-oriented synthesis involving C–C bond formation. This strategy has a number of advantages, such as a simple work-up procedure, and short reaction time. Antimicrobial studies were carried out and the para-nitro-substituted compounds were found to be good inhibitors of Aspergillus niger. This activity explained by interacting with active site residues such as MET816, PHE786, and PHE820 of the target fungal protein, phosphodiesterase-5 (PDE5) (PDB:2H44). Furthermore, the SwissADME online application was used to analyses the physicochemical and pharmacokinetic features of the compounds (6–10)

Molecular interaction analysis and transport properties of binary liquid mixtures containing 1-Amino-2-propanol and alkyl acetates at T = 298.15–318.15 K: Application of Graph theory and DFT studies

The thermophysical properties of 1A2P (1-amino-2-propanol) (1) with AAc (methyl acetate (MAc) or ethyl acetate (EAc) or propyl acetate (PAc) or butyl acetate (BAc)) (2) were examined for understanding the molecular interactions between given binary liquid mixtures. Viscosity (η) was measured for 1A2P, AAc (alkyl acetate) and their binary mixture at five different temperatures (T = 298.15 to 318.15 K) and at 0.1 MPa pressure. From η data, the deviation in viscosity, Δη, and excess Gibbs free energy of activation, G∗E, were calculated. The Δη values were more positive for the 1A2P (1) + MAc (2) binary mixture at equimolar composition which indicate that there is strong intermolecular interaction between 1A2P and MAc molecules. Further, Δη values were also analyzed by Graph theoretical approach (GTA) and predicted that CO-----H-O interactions are stronger than OH----O-C interactions between 1A2P and AAc molecules in the liquid mixture which is also recognized by FTIR spectroscopic studies. Density functional theory (DFT) studies were employed to investigate the strength of molecular interactions

HUMAN BRUCELLOSIS AMONG PYREXIA OF UNKNOWN ORIGIN CASES IN TWO TERTIARY HOSPITALS, IN SANA'A, YEMEN

Background and objectives: Brucellosis continues a most important health problem in numerous parts of the world and in the Middle East regions is a significant origin of acute febrile illness. This study was conducted to determine Brucella antibodies among patients with PUO, the association of brucellosis with demographic characteristics, identify clinical symptoms and risk factors for Brucella infection among PUO cases. Materials and Methods: This cross-sectional research study was conducted in two health institutions; Al-Jumhouri Hospital and Al-Thawra Hospital, between January 2021 to January 2022. The required data were gathered from each patient by using pre-defined standardized questionnaire.  Five mL of sterile whole blood was collected from each patient and then tested for Brucella antibodies using a standard tubular agglutination test. The data were then analyzed using the statistical software Epi Info version 6. Results: Among the 241 PUO patients, females were 72.2% and males 27.8%. The mean ± SD for total age was 28.8±15.8 years. The rate of Brucella antibody among patients with PUO was 29%, females 78.6% higher than males by 21.4%. Clinical characteristics of PUO patients were persistent fever (36.9%), intermittent fever (63.1%), sweating (63.5%), shivering (61.4%), joint pain (78.4%), muscle pain (78.4%), back pain (74.7) back head pain (66.4%), headache (60.4%), weight loss (52.9%), body weakness (89.2%), loss of appetite (50.6%), and nausea (46.1%).  The risk factors for brucellosis among the PUO patients was handling of animals during parturition (69.2%, OR=7, p<0.0001). Conclusion:  These findings revealed a high prevalence of human brucellosis among PUO patients in Sana'a city and will becoming a serious problem that threats the health care system in Yemen. So, awareness programs should be provided to doctors, population about Brucella infection and its risk factors.                          Peer Review History: Received: 4 January 2022; Revised: 16 February; Accepted: 10 March, Available online: 15 March 2022 Academic Editor: Dr. Amany Mohamed Alboghdadly, Princess Nourah bint abdulrahman university, Riyadh, [email protected] UJPR follows the most transparent and toughest ‘Advanced OPEN peer review’ system. The identity of the authors and, reviewers will be known to each other. This transparent process will help to eradicate any possible malicious/purposeful interference by any person (publishing staff, reviewer, editor, author, etc) during peer review. As a result of this unique system, all reviewers will get their due recognition and respect, once their names are published in the papers. We expect that, by publishing peer review reports with published papers, will be helpful to many authors for drafting their article according to the specifications. Auhors will remove any error of their article and they will improve their article(s) according to the previous reports displayed with published article(s). The main purpose of it is ‘to improve the quality of a candidate manuscript’. Our reviewers check the ‘strength and weakness of a manuscript honestly’. There will increase in the perfection, and transparency.  Received file:                Reviewer's Comments: Average Peer review marks at initial stage: 6.0/10 Average Peer review marks at publication stage: 7.5/10 Reviewers: Dr. Bilge Ahsen KARA, Ankara Gazi Mustafa Kemal Hospital, Turkey, [email protected] Dr. Wadhah Hassan Ali Edrees, Hajja University, Yemen, [email protected] Similar Articles: PATTERNS OF ANTIMICROBIAL RESISTANCE AMONG MAJOR BACTERIAL PATHOGENS ISOLATED FROM CLINICAL SAMPLES IN TWO TERTIARY’S HOSPITALS, IN SANA'A, YEME

Investigations on the non-covalent interactions, drug-likeness, molecular docking and chemical properties of 1,1,4,7,7- pentamethyldiethylenetriammonium trinitrate by density-functional theory

An advanced organic–inorganic hybrid compound 1,1,4,7,7-pentamethyldiethylenetriammonium trinitrate (PMDT) has been synthesized and characterized by X-ray diffractometry. The title molecule is abbreviated as PMDT has been investigated using experimental and computational techniques. The quantum chemical study was carried out using DFT calculation with B3LYP/6–31++G(d, p) basis set. Different methods have been performed to quantify the non covalent interactions within the title molecule. Atoms In Molecules (AIM) approach at bond critical points BCP's of the hydrogen bonds (C–H…O and N–H…O) in PMDT have been applied. Electron localization Function (ELF) and Local Orbital Locator (LOL) methods were studied in order to detect the electron density at bonding and anti-bonding sites of the title compound. The Hirshfeld surface analysis exposes important information on the inter and intramolecular interactions present in the crystal structure. Further characterization of the non covalent interactions has been shown by reduced Density of Gradient (RDG) and Independent Gradient Model (IGM). In addition, to map and analyze the weak-interaction regions, the interaction region indicators (IRI) have been used. The effect of polar solvents for the electrophilic and nucleophilic sites has been investigated. The ChELPG and Mulliken population analyses have been carried out. Frontier molecular orbital's (HOMO-LUMO) was discussed to afford the information about the reactivity of the PMDT molecule in gas, water and DMSO solvation. The temperature behavior and conductivity of the title molecule have been analyzed. Finally, in order to estimate the antibacterial mechanism of the PMDT compound action, molecular docking calculations were carried out on the active sites of various proteins

Promising bioactive properties of (2R,5S)-2,5-dimethylpiperazine-1,4-diium dinitrate material: experimental, theoretical and in silico investigation

International audienceThe present study investigates the physicochemical and biological properties of a novel inorganic-organic hybrid material called (2R,5S)-2,5-dimethylpiperazine-1,4-diium dinitrate (RSDPN). This material was synthesized under mild conditions and crystallized to the monoclinic system with space group P21/c. The organic portion of the structure forms bifurcated N-HMIDLINE HORIZONTAL ELLIPSISO and weak C-HMIDLINE HORIZONTAL ELLIPSISO hydrogen bonds with the nitrate anions, resulting in wavy layers parallel to the (100) plane. The integration of organic and inorganic elements in the RSDPN compound is evident through infrared absorption spectroscopy. In order to comprehensively examine the structural, electrical, and biological properties, a DFT approach was employed. Various analysis techniques such as Hirshfeld surfaces analysis (HS), Atoms-In-Molecules (AIM), Reduced Density Gradient (RDG), and Electron Localized Function (ELF) were utilized to visualize and quantify the intermolecular interactions and types of hydrogen bonds that contribute to the stability and cohesion of the structure. The title compound exhibits remarkable stability and strong electrophilic activity, both of which are common characteristics in physiologically active compounds, as indicated by frontier orbital analysis. Thermal examination revealed a two-stage breakdown process where the substance ignites, producing volatile fumes and a dark carbonaceous residue. Molecular docking analysis suggests that RSDPN inhibitors hold potential for the treatment of Parkinson's, Schizophrenia, and Alzheimer's disease. Overall, this study provides a detailed experimental and theoretical investigation of the RSDPN compound, shedding light on its physicochemical and biological properties, and highlighting its potential applications in the field of therapeutic intervention for neurodegenerative disorders

Appearance of plasmons in fullerenes

The valence electrons of fullerenes may be regarded as spherical distributions with a finite width of a jellium-like potential giving rise to collective motions of this orange peel electron cloud. They cause strong enhancement of the photoionization cross section, a resonant behavior phenomenon know as plasmon excitations. The number and characteristic features of these excitations will be discussed