Potential Bioactive Agent Research Articles

Antifungal activity of Carya illinoinensis extracts against Alternaria alternata pathogen and their cytotoxicity effects on HEK-293T cells: HPLC analysis of bioactive compounds

Derivatives of Carya illinoinensis (pecan) are used as dietary supplements and their leaf and nuts-in-shuck extracts are used in the treatment of various pathologies due to their significant composition in phenolic compounds that act as natural antifungal and anticancer agents. This study aimed to evaluate the antifungal activity of acetone extracts (AEs) from leaves (L) and nuts-in-shucks (S) of cultivars (cv.) Wichita (Wic) and Ukulinga (Uku) of South African C. illinoinensis against A. alternata pathogen. The AEs of Wic-L and Uku-L showed higher antifungal efficacy against all tested A. alternata isolates, with inhibition zones ranging from 11 to 39 mm. Acetone crude extracts of cv. Wichita and cv. Ukulinga showed efficacy against the isolates and were significantly different (p < 0.001). Scanning electron microscopy (SEM) showed major morphological damages on the conidia from assayed cultures, which resulted in inhibition. We further evaluated the in vitro cytotoxic effects of Carya illinoinensis on human embryonic kidney 293 (HEK-293T) cell lines with methanolic extracts (MEs). HEK-293T cell lines (10 × 103 cells/well) were treated with each sample of the extracts at various concentration (1.56, 6.25, 12.5, 25, 50, and 100 µg/mL) and cell viability was quantitated using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay after 48 h. The HEK-293 cell viabilities when exposed to MEs of Wic-L, Wic-S, and Uku-L were 88.2%, 75.2%, and 86.3% respectively, confirming non-toxic properties in accordance with International Organisation for Standardization (ISO) norms. However, the viability of cell culture after the treatment with MEs of Uku-S was 37% and was as toxic. We further used High-performance liquid chromatography (HPLC) to investigate individual phenolic constituents and total phenolic content in the leaves and shucks of both cultivars. Twelve individual phenols were detected through HPLC analysis in the respective extracts. The total phenolic content was higher in the extracts of Wic-L (102.19 mg GAE/g) and Uku-L (110.13 mg GAE/g) relative to the Wic-S (62.03 mg GAE/g) and Uku-S (85.07 mg GAE/g) extracts. Finally, these findings highlighted the possibility of pecan leaf extracts as a potential natural bioactive antifungal agent against black spot disease on pecans in South Africa.

Bioactive peptide prediction of skipjack tuna (Katsuwonus Pelamis) hydrolysates using in silico

Katsuwonus pelamis or locally called skipjack tuna has been used as food for centuries by different populations. It is one of the important sources of protein for human health. Hydrolysate is one of the ways to utilize the primary function of protein as a natural protein source. The hydrolysate is known to have many bioactivates that may benefit human health such as immunodulators, anticancer, antihypertensive, antioxidant and anti-inflammatory. The current study aimed to explore the potential of Katsuwonus pelamis hydrolysate as a potential bioactivity agent. Gene bank of Katsuwonus pelamis obtained from NCBI then analyzed using BIOPEP. The software can predict the potential biopeptides as a bioactive agent. Furthermore, the BIOPEP also capable of predicting the contributing sensory taste based on peptides from Katsuwonus pelamis. The toxicity of promising peptides is then analyzed using ProTox II to determine the exact LD50 of each potential peptide. Results show that the most dominant bioactivities of Katsuwonus pelamis is ACE inhibitor followed by DPP IV inhibitor. Sensory analysis shows that the most contributing taste on Katsuwonus pelamis peptides is bitter followed by sour taste. The potential peptides are dominated by class V toxicity levels with LD50 value of 2000&lt;LD50≤5000 mg/kg. The research suggests that Katsuwonus pelamis hydrolysates are proven to be a potential bioactive agent that can be utilized as a functional food for human health benefits

Vitamin D in Depression: A Potential Bioactive Agent to Reduce Suicide and Suicide Attempt Risk.

Suicide is one of the leading causes of death worldwide. According to the World Health Organization (WHO), every year, more than 700 thousand people die from this cause. Therefore, suicide is a public health issue. The complex interaction between different factors causes suicide; however, depression is one of the most frequent factors in people who have attempted suicide. Several studies have reported that vitamin D deficiency may be a relevant risk factor for depression, and vitamin D supplementation has shown promising effects in the adjunctive treatment of this mood disorder. Among the beneficial mechanisms of vitamin D, it has been proposed that it may enhance serotonin synthesis and modulate proinflammatory cytokines since low serotonin levels and systemic inflammation have been associated with depression and suicide. The present narrative review shows the potential pathogenic role of vitamin D deficiency in depression and suicide and the potential benefits of vitamin D supplementation to reduce their risk.

Quantum chemical and molecular docking studies on N-tert-butoxycarbonyl (Boc)-3-aminomethyl pyridine: A potential bioactive agent for the treatment of amyotrophic lateral sclerosis

The novel N-tert-butoxycarbonyl (Boc)-3-aminomethyl pyridine (NBAMP) was analyzed by density functional theory (DFT) quantum chemical method. The B3LYP method with 6–311++ G (d,p) basis set were employed to obtain the optimized structure, vibrational wavenumbers, electronic properties and the molecular electrostatic potential surface (MEP). The vibrational frequencies were assigned using the potential energy distribution (PED) calculation. UV-Vis spectrum was simulated by TD-DFT method, which is also observed experimentally. The 13C NMR spectrum of NBAMP molecule was simulated and observed using Gauge-Invariant-atomic orbital (GIAO) method with DMSO solution and their chemical shifts were calculated and observed. The natural bond orbital analysis (NBO) was used to predict the donor-acceptor interactions. The reactive sites were obtained by fukui function analysis. The nucleophilic and electrophilic sites were predicted by molecular electrostatic potential surface (MEP). The mulliken atomic charge distribution was calculated for NBAMP molecule. Intra-molecular charge transfer was predicted by frontier molecular orbitals (FMO) and NBO. To identify the potential applications of the NBAMP molecule, the molecular docking analysis was carried out and the molecular docking results revealed that the NBAMP molecule may be useful for drug designing in the treatment of amyotrophic lateral sclerosis.

Tamarind Seed Coat: A Catechin-Rich Source with Anti-Oxidation, Anti-Melanogenesis, Anti-Adipogenesis and Anti-Microbial Activities.

Tamarindus indica L. or tamarind seed is an industrial by-product of interest to be investigated for its potential and value-added application. An ethanolic tamarind seed coat (TS) extract was prepared using the maceration technique and used to determine the phytochemical composition and bioactivities. The total phenolic and flavonoid contents were determined using colorimetric methods; moreover, chemical constituents were identified and quantified compared to the standard compounds using the HPLC-UV DAD technique. Bioactivities were investigated using various models: antioxidative activity in a DPPH assay model, anti-melanogenesis in B16 melanoma cells, anti-adipogenesis in 3T3-L1 adipocytes, and anti-microbial activity against S. aureus, P. aeruginosa, E. coli, and C. albican using agar disc diffusion and microdilution methods. The results manifested a high content of catechin as a chemical constituent and multiple beneficiary bioactivities of TS extract, including superior antioxidation to ascorbic acid and catechin, comparable anti-melanogenesis to deoxyarbutin, and significant anti-adipogenesis through inhibition of pre-adipocyte differentiation and reduction of lipid and triglyceride accumulation, and a broad spectral anti-microbial activity with a selectively high susceptibility to S. aureus when compared to 1% Parabens. Conclusively, TS extract has been revealed as a potential bioactive agent as well as an alternative preservative for application in food, cosmetic, and pharmaceutical product development.

Conformational, spectroscopic, electronic and Molecular docking Studies on 2-methoxy-4-methyl-5-nitropyridine: A potential bioactive agent

The molecular geometry, vibrational bands, electronic properties and NMR spectra of 2 methoxy 4 methyl 5 nitropyridine (MMNP) were studied using density functional theory (DFT) calculations. The MMNP molecule was optimized using the DFT/B3LYP approach with the cc-pVTZ basis set to acquire the stable geometry. The potential energy distribution (PED) simulation was used to assign the obtained vibrational wavenumbers of the MMNP molecule. The chemical shift of 13C and 1H NMR spectrum was derived using the Gauge-Invariant-atomic orbital (GIAO) approach using DMSO solution and compared with the observed shifts. To investigate the electronic absorption spectral features of the MMNP molecule, the UV-Vis spectrum was simulated and observed. The hyperconjugation and intramolecular charge transfer were predicted using FMO and NBO analysis. Mulliken atomic charge distribution, Molecular Electrostatic potential (MEP) surface and the local reactivity analysis were used to spot out the reactive sites of the MMNP molecule. Moreover, the MMNP molecule acts as a potent inhibitor against bladder cancer so that the title molecule may be used in the drug designing for the treatment of bladder cancer.

Molecular docking, experimental FT-IR spectra, UV–Vis spectra, vibrational analysis, electronic properties, Fukui function analysis of a potential bioactive agent – Proflavine

Proflavine, having the molecular formula C13H11N3, is a well-known urinary antiseptic and anticancer medication (3,6-diaminoacridine). In this communication, Quantum chemical computations of Proflavine's geometry have been performed and examined in the ground state. The optimized structure and wavenumbers of the molecule's vibrational bands were investigated using the DFT/B3LYP method and 6–311G (d, p) as the basis set. The calculated vibrational frequencies are compared to experimental IR spectra. The link between thermodynamic characteristics and temperature has been studied. The computed IR frequencies correlate well with the experiments, as indicated by the correlation factor (R2 = 0.99). The UV spectra of the title molecule are calculated by using Time Dependent Density Functional Theory (TD-DFT). The molecule's interactions with other species were described using an analysis of a HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital). Natural bond orbitals (NBO) analysis was used to investigate intramolecular and intermolecular hydrogen bonding and their second-order stabilization energies and conjugative and hyperconjugative interactions. By computing the first hyperpolarizability, nonlinear optical (NLO) analysis was utilized to explore the molecule's nonlinear optical properties.

Berberine as a Potential Anticancer Agent: A Comprehensive Review

Berberine (BBR), a potential bioactive agent, has remarkable health benefits. A substantial amount of research has been conducted to date to establish the anticancer potential of BBR. The present review consolidates salient information concerning the promising anticancer activity of this compound. The therapeutic efficacy of BBR has been reported in several studies regarding colon, breast, pancreatic, liver, oral, bone, cutaneous, prostate, intestine, and thyroid cancers. BBR prevents cancer cell proliferation by inducing apoptosis and controlling the cell cycle as well as autophagy. BBR also hinders tumor cell invasion and metastasis by down-regulating metastasis-related proteins. Moreover, BBR is also beneficial in the early stages of cancer development by lowering epithelial–mesenchymal transition protein expression. Despite its significance as a potentially promising drug candidate, there are currently no pure berberine preparations approved to treat specific ailments. Hence, this review highlights our current comprehensive knowledge of sources, extraction methods, pharmacokinetic, and pharmacodynamic profiles of berberine, as well as the proposed mechanisms of action associated with its anticancer potential. The information presented here will help provide a baseline for researchers, scientists, and drug developers regarding the use of berberine as a promising candidate in treating different types of cancers.

Antiproliferative properties and structural analysis of newly synthesized Schiff bases bearing pyrazole derivatives and molecular docking studies

New pyrazole Schiff bases containing azo groups were synthesized using the condensation reaction between p-nitrobenzaldehyde and (E)-4-(phenyl)-1-H-pyrazole-3,5-diamine in the molar ratio of 1:2. Characterization of the compounds was performed by spectroscopic techniques, including IR, UV-Vis, 1H-NMR and 13C-NMR. Biological activity of the compounds was evaluated by analyzing DNA protection, antimicrobial and anticancer properties. Compound 4 was effective for Salmonella typhimurium with the MIC concentration of 62.5 µg/mL. Moreover, this compound had the highest protection activity on DNA. Cytotoxic activity of compound 4 was determined on the HeLa cancer cell line with the IC50 concentration of 976.6 µM. The anti-cancer characteristic of compounds 4 and 5 for HeLa cancer was theoretically analyzed by molecular docking study as well. Among the tested compounds, compound 4 possessed significant results due to its in vitro cytotoxic properties. Therefore, it may be considered as a potential bioactive agent for cancer treatment studies. In addition, further in vivo analysis can be performed to indicate its anticancer property.

2-Amino-nicotinamide induces apoptosis of prostate cancer cells via inhibition of PI3K/AKT and phosphorylation of STA3/JAK2

Purpose: To study the cytotoxicity of 2-amino-nicotinamide against prostate cancer (PCa) cells, and the underlying molecular mechanism.Methods: The effect of 2-amino-nicotinamide on cell viability and apoptosis was determined by 3-(4,5- dimethylthiazol-2-yl)-2,5-diphenyltetrazolium (MTT) and flow cytometry, respectively, while its effect on cellular production of fluorescent-oxidized product from DCFH-DA was measured using flow cytometry. Apoptosis-related protein expressions were evaluated by western blot assay.Results: 2-Amino-nicotinamide produced cytotoxicity against MCF-7, SGC7901, PCa 22Rv1 and LNCaP cancer cell lines (p &lt; 0.05). Mechanistic data revealed that 2-amino-nicotinamide activated apoptosis, and enhanced cleavage of PARP and caspase-3 in PCa 22Rv1 and LNCaP cells. In PCa 22Rv1 and LNCaP cell lines, cytochrome C and Bax levels were enhanced by treatment with 2-aminonicotinamide, while Bcl-2 protein level was suppressed (p &lt; 0.05). Activated expressions of PI3K, Akt and ERK in PCa 22Rv1 and LNCaP cells were down-regulated, while p38 expression was increased.Moreover, 2-amino-nicotinamide suppressed the activation of JAK2 and STAT3, but did not alter total JAK2 and STAT3 levels in PCa 22Rv1 and LNCaP cells (p &lt; 0.05).Conclusion: 2-Amino-nicotinamide exerts cytotoxic effects on prostate carcinoma cells via activation of apoptosis and down-regulation of PI3K/AKT and STA3/JAK2. Thus, 2-amino nicotinamide is a potential bioactive agent for prostate cancer management.&#x0D; Keywords: 2-Amino-nicotinamide, Apoptosis, Fluorescent-oxidized, Cytotoxicity

Profiling Anticancer and Antioxidant Activities of Phenolic Compounds Present in Black Walnuts (Juglans nigra) Using a High-Throughput Screening Approach.

Our recent studies have demonstrated multiple health-promoting benefits from black walnut kernels. These biological functions of black walnuts are likely associated with their bioactive constituents. Characterization of phenolic compounds found in black walnut could point out underexplored bioactive activities of black walnut extracts and promote the development of novel applications of black walnut and its by-products. In the present study, we assessed bioactivity profiles of phenolic compounds identified in the kernels of black walnuts using a high-throughput screening (HTS) approach. Black walnut phenolic compounds were evaluated in terms of their total antioxidant capacity, antioxidant response element (ARE) induction, and anticancer activities. The anticancer activities were identified by evaluating the effects of the phenolic compounds on the growth of the tumorigenic alveolar epithelial cells (A549) and non-tumorigenic lung fibroblast cells (MRC-5). Out of 16 phenolic compounds tested, several compounds (penta-O-galloyl-β-d-glucose, epicatechin gallate, quercetin, (–)-epicatechin, rutin, quercetin 3-β-d-glucoside, gallic acid, (+)-catechin, ferulic acid, syringic acid) exerted antioxidant activities that were significantly higher compared to Trolox, which was used as a control. Two phenolic compounds, penta-O-galloyl-β-d-glucose and quercetin 3-β-d-glucoside, exhibited antiproliferative activities against both the tumorigenic alveolar epithelial cells (A549) and non-tumorigenic lung fibroblast cells (MRC-5). The antioxidant activity of black walnut is likely driven not only by penta-O-galloyl-β-d-glucose but also by a combination of multiple phenolic compounds. Our findings suggested that black walnut extracts possibly possess anticancer activities and supported that penta-O-galloyl-β-d-glucose could be a potential bioactive agent for the cosmetic and pharmaceutical industries.

Spectroscopic, quantum chemical and molecular docking studies on 2,4-dimethoxy-1,3,5-triazine: a potent inhibitor of protein kinase CK2 for the development of breast cancer drug

ABSTRACT The theoretical calculations of the 2,4-dimethoxy-1,3,5-triazine (DMT) molecule were performed with the help of density functional theory (DFT) calculations using 6-311++G(d,p) basis set. The conformational analysis of the DMT molecule was carried out and the most stable molecular structure was predicted. The structural parameters and vibrational wavenumbers of the title molecule were also calculated. Fourier transform-infrared (FT-IR) and Fourier transform-Raman (FT-Raman) spectra of the molecule were observed and simulated. The ultraviolet-visible (UV-Vis) absorption spectra of the molecule were simulated in the gas phase as well as in the liquid phase. The frontier molecular orbitals of the molecule were simulated, which confirms the bio-active nature of the molecule. The molecular electrostatic potential surface was visualized to confirm the reactive regions of the molecule. The natural bond orbital analysis reveals the bio-activity of the molecule. The thermodynamic functions of the molecule were computed. The molecular docking analysis confirms that the title molecule could act as a potent inhibitor of protein kinase, casein kinase (CK2), which is a key protein for breast cancer. The obtained results show that the title molecule is a potential bio-active agent which may be valuable for the designing of drugs for the treatment of breast cancer.

Spectroscopic investigations on the charge transfer and hydrogen bonding effect of the potential bioactive agent 4-methyl-benzyl ammonium chloride hemihydrate: A combined experimental and quantum chemical approach

A quaternary ammonium compound, 4-methyl-benzyl ammonium chloride hemihydrate was synthesized and structural and electronic properties were analysed using vibrational spectra and density functional theory calculations. NBO analysis was performed to elucidate the various orbital overlaps resulting in the charge transfer interaction causing stabilization. The nature and strength of the typical non-covalent interactions were analysed using Hirshfeld surface analysis, Atoms in Molecules and reduced density gradient analyses. Molecular docking analysis was carried out to investigate the anti microbial activity which is prominent in systems with increased extent of hydrogen bonding effect.

Inula britannica fermented with probiotic Weissella cibaria D30 exhibited anti-inflammatory effect and increased viability in RAW 264.7 cells.

The objective of this study was to increase the bioavailability of Inula britannica (IB) through fermentation with probiotic Weissella cibaria D30, and to evaluate the chemical composition, viability, and anti-inflammatory effect of fermented I. britannica (FIB). IB was fermented with W. cibaria D30 at 37°C for 24h. FIB increased total phenolic content and decreased total flavonoid content of IB. 1-O-acetylbritannilactone and ergolide production, which are associated with the viability, increased from 1.38 to 4.13μg/mg, and decreased from 5.24 to 0.94μg/mg, in the control and FIB, respectively. In addition, the cell viability of RAW264.7 cells increased when pretreated with 400μg/mL FIB. FIB inhibited the production of nitric oxide and proinflammatory cytokines by inhibiting NF-κB and MAPKs pathways. Therefore, FIB with W. cibaria D30 reduced the toxicity and increased the anti-inflammatory properties. These results indicate that FIB is a potential beneficial bioactive agent for functional foods.

Molecular docking, Hirshfeld surface analysis and spectroscopic investigations of 1-(adamantan-1-yl)-3-(4-fluorophenyl)thiourea: A potential bioactive agent

In this study, the optimized molecular structure, Hirshfeld surface analysis, vibrational frequencies and corresponding vibrational modes of a potential bioactive agent namely; 1-(adamantan-1-yl)-3-(4-fluorophenyl)thiourea were studied experimentally and theoretically. The theoretical calculations of the title compound were carried out using the density functional theory (DFT/B3LYP and DFT/M06-2X) quantum mechanical method with 6-311++G(d,p) basis set and Gaussian 09W program. The vibrational assignments of the title compound were obtained using VEDA 4 program by %10 precision with the help of potential energy distributions (PED). The experimental (FT-IR and Laser-Raman) spectra were recorded in solid phase at 4000–400 cm−1 (FT-IR) and 4000–100 cm−1 (Laser-Raman). Additionally, the experimental and theoretical 1H and 13C NMR chemical shifts in DMSO‑d6 and UV–Vis. Spectral analysis in DMF were studied theoretically and experimentally. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) analyses were performed. The molecular docking studies of the title compound revealed that it may exhibit antibacterial activity via inhibition of bacterial DNA gyrase PDB: 3U2D enzyme.

Casticin inhibits invasion and proliferation via downregulation of β-catenin and reversion of EMT in oral squamous cell carcinoma.

Casticin expresses multiple anti-cancer activities, whereas the effect of casticin on oral squamous cell carcinoma (OSCC) is still unclear. β-catenin signaling plays a crucial role in the epithelial-mesenchymal transition which is closely related to tumorigenesis. Herein, we aimed to study the functions of casticin on invasion and migration of OSCC, and clarify whether the effect of casticin on OSCC has a relationship with β-catenin signaling. Human OSCC cell lines UM1 and HSC-3 were treated with different concentrations of casticin. The cell viability was evaluated by MTT and soft agar colony formation. Transwell assay and wound-healing assay were performed to measure the ability of cell invasion and migration. The protein expression was assessed by Western blotting. Casticin displayed inhibitory activities of cell viability, invasion, and migration on OSCC cell lines. Meanwhile, casticin could reverse EMT process and inhibit the expression of β-catenin in OSCC. Knock-down or overexpression of β-catenin could alter the effect of casticin on OSCC. Casticin impaired invasion and migration of OSCC by inhibition of β-catenin and reversal of EMT and could be a potential anti-cancer bioactive agent.

Molecular docking and spectral analysis of (5,7-Dimethyl-2-oxo-2H-chromen-4-yl)-methyl diethyldithiocarbamate : A potential bioactive agent

Dithiocarbamate coumarin derivative (5, 7-Dimethyl-2-oxo-2H-chromen-4-yl)-methyl diethyldithiocarbamate (DCMDC) was synthesized and chemical structure was resolved using spectroscopic techniques such as GC-MS, 1H NMR, 13C NMR and FT-IR. Quantum mechanical calculations of energies, geometries and vibrational parameters of DCMDC were done for the first time using density functional theory (DFT) applying B3LYP method with 6-311++G(d,p) basis set of Gaussian’09 package. Natural bond orbital (NBO) calculation and AIM analyses were performed to elucidate intra-molecular interactions and delocalisation of electron density within the molecule. Molecular docking studies were carried out using Schrodinger software to find the anti- microbial activity and revealed that DCMDC has potential antifungal activity.

Experimental (FT-IR, Laser-Raman and NMR) and theoretical comparative study on 2-benzylsulfanyl-4-pentyl-6-(phenylsulfanyl)pyrimidine-5-carbonitrile, a potential bioactive agent

In this paper, the experimental and theoretical vibrational frequencies of a potential bioactive pyrimidine derivative molecule named 2-benzylsulfanyl-4-pentyl-6-(phenylsulfanyl)pyrimidine-5-carbonitrile has been investigated. The experimental FT-IR and Laser-Raman spectra of the studied molecule are in the region (4000–400[Formula: see text]cm[Formula: see text] and (4000–100[Formula: see text]cm[Formula: see text], respectively, in gas phase. The vibrational modes and optimized ideal structure parameters(bond lengths, bond angles and selected dihedral angles) were calculated by using DFT/B3LYP, DFT/BHandHLYP and DFT/PBE1PBE methods with 6-311[Formula: see text]G(d,p) basis set. The theoretical mode assignments have been obtained by using potential energy distribution (PED) with the VEDA4 software program. Additionally, infrared and Raman intensities, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energies and their clouds, and other related molecular properties were calculated and evaluated. The proton (1H) and carbon-13 ([Formula: see text]C) nuclear magnetic resonance (NMR) chemical shifts have been investigated for the title molecule, both experimentally (in DMSO-d[Formula: see text] and theoretically (in vacuum and DMSO). The thermodynamic properties of the tile compound have been investigated using the mentioned theoretical computational methods. The results revealed that there isgood agreement between experimental and theoretical results and these results have supported the related literature.

Experimental (FT-IR, Laser-Raman and NMR) and theoretical spectroscopic analysis of 3-[(N-methylanilino)methyl]-5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione

The structure of a potential bioactive agent namely, 3-[([Formula: see text]-methylanilino)methyl]-5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3[Formula: see text]-thione was characterized by proton and carbon-13 nuclear magnetic resonance (NMR) chemical shifts, Fourier transform infrared (FT-IR) and Laser-Raman spectroscopic techniques. The quantum chemical computations of molecular structures (disorder I and disorder II forms), vibrational wavenumbers, carbon-13 and proton chemical shifts and UV-Vis spectroscopic parameters have been performed with DFT/B3LYP method at 6-311[Formula: see text]G(d,p) basis set. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), nonlinear optical (NLO) properties and natural bond orbital (NBO) analyses have been theoretically examined with the mentioned calculation level. The calculated values have been compared with the recorded experimental data. The computed molecular geometric parameters, vibrational wavenumbers, NMR chemical shifts, and UV-Vis wavelengths have been found to be in a good harmony with the experimental values and spectral results of similar structures in the literature. We believe that the work will be of considerable interest to anyone working in the area of theoretical chemistry, whether in industry or academics.

Synthesis, crystal structure analysis, spectral investigations, DFT computations and molecular dynamics and docking study of 4-benzyl-5-oxomorpholine-3-carbamide, a potential bioactive agent

4-benzyl-5-oxomorpholine-3-carbamide has been synthesized; single crystals were grown by slow evaporation solution growth technique at room temperature and characterized by single crystal X-ray diffraction, FT-IR, FT-Raman and 1H-NMR. The compound crystallizes in the monoclinic space group P21/n. The molecular geometry of the compound was optimized by using Density Functional Theory (DFT/B3LYP) method with 6–311++G(d,p) basis set in the ground state and geometric parameters are in agreement with the X-ray analysis results of the structure. The experimental vibrational spectra were compared with the calculated spectra and each vibrational wave number was assigned on the basis of potential energy distribution (PED). The electronic and charge transfer properties have been explained on the basis of highest occupied molecular orbital's (HOMOs) and lowest unoccupied molecular orbital's (LUMOs). Besides molecular electrostatic potential (MEP), frontier molecular orbital's (FMOs), some global reactivity descriptors, thermodynamic properties, non-linear optical (NLO) behavior and Mullikan charge analysis of the title compound were computed with the same method in gas phase, theoretically. Potential reactive sites of the title compound have been identified by average local ionization energy and Fukui functions, both mapped to the electron density surface. Bond dissociation energies for all single acyclic bonds have been calculated in order to investigate autoxidation and degradation properties of the title compound. Atoms with pronounced interactions with water molecules have been detected by calculations of radial distribution functions after molecular dynamics simulations. The experimental results are compared with the theoretical calculations using DFT methods for the fortification of the paper. Further the docking studies revealed that the title compound as a docked ligand forms a stable complex with pyrrole inhibitor with a binding affinity value of −7.5 kcal/mol. This suggests that the title compound might exhibit inhibitory activity against pyrrole inhibitor. To confirm the potential practical applicability of the title compound antimicrobial activity was tested against gram negative and gram positive bacteria.