Design, synthesis, docking, and antiviral evaluation of some novel pyrimidinone-based α-aminophosphonates as potent H1N1 and HCoV-229E inhibitors.

Dialkyl/aryl aminophosphonates, 3a-g and 4a-e were synthesized using the LiClO4 catalyzed Kabachnic Fields-type reaction straightforwardly and efficiently. The synthesized phosphonates structures were characterized using elemental analyses, FT-IR, 1H NMR, 13C NMR, and MS spectroscopy. The new compounds were subjected to in-silico molecular docking simulations to evaluate their potential inhibition against Influenza A Neuraminidase and RNA-dependent RNA polymerase of human coronavirus 229E. Subsequently, the compounds were further tested in vitro using a cytopathic inhibition assay to assess their antiviral activity against both human Influenza (H1N1) and human coronavirus (HCoV-229E). Diphenyl ((2-(5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl) hydrazinyl) (furan-2-yl) methyl) phosphonate (3f) and diethyl ((2-(5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl) hydrazinyl) (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl) methyl) phosphonate (4e) were demonstrated direct inhibition activity against Influenza A Neuraminidase and RNA-dependent RNA polymerase. This was supported by their highly favorable binding energies in-silico, with top-ranked values of -12.5 kcal/mol and -14.2 kcal/mol for compound (3f), and -13.5 kcal/mol and -9.89 kcal/mol for compound (4e). Moreover, they also displayed notable antiviral efficacy in vitro against both viruses. These compounds demonstrated significant antiviral activity, as evidenced by selectivity indices (SI) of 101.7 and 51.8, respectively against H1N1, and 24.5 and 5.1 against HCoV-229E, respectively.

Familial Screening for the Prevention of Rare Diseases: A Focus on Lipodystrophy in Southern Saudi Arabia.

BACKGROUND: Lipodystrophy is a relatively rare, complex disease characterised by a deficiency of adipose tissue and can present as either generalised lipodystrophy (GLD) or partial lipodystrophy (PLD). The prevalence of this disease varies by region. This study aimed to identify the genetic variations associated with lipodystrophy in the southern part of Saudi Arabia. METHODOLOGY:  We conducted a retrospective study by recruiting nine patients from six families, recruiting the proband whole exome sequencing results or any other genetic test results, screening other family members using Sanger sequencing and analysing the carrier status of the latter. These patients were recruited from the Endocrinology and Diabetes Clinic at Jazan General Hospital and East Jeddah Hospital, both in the Kingdom of Saudi Arabia. RESULT: Eight patients were diagnosed with GLD, and one was diagnosed with PLD. Of the six families, four were consanguineously married from the same tribe, while the remaining belonged to the same clan. The majority of GLD patients had an AGPAT2 c.158del mutation, but some had a BSCL2 c.942dup mutation. The single PLD case had a PPARG c.1024C > T mutation but no family history of the disease. In all families evaluated in this study, some family members were confirmed to be carriers of the mutation observed in the corresponding patient. CONCLUSION:  Familial screening of relatives of patients with rare, autosomal recessive diseases, such as lipodystrophy, especially when there is a family history, allows the implementation of measures to prevent the onset or reduced severity of disease and reduces the chances of the pathogenic allele being passed onto future generations. Creating a national registry of patients with genetic diseases and carriers of familial pathogenic alleles will allow the assessment of preventive measures and accelerate disease intervention via gene therapy.

Removal of benzene, MTBE and toluene from contaminated waters using biochar-based liquid activated carbon.

Fuel components such as benzene, toluene, and methyl tertiary-butyl ether (MTBE) are frequently detected pollutants in groundwater resources. Ex-situ remediation technologies by activated carbon have been used for treatment for many years. However, due to high cost of these technology, more attention has been given to the in-situ remediation methods of contaminated groundwaters using liquid carbon adsorbents. Literature search showed limited studies on using adsorbents in liquid form for the removal of such contaminants. Therefore, this lab-scale study investigates the capacity of using raw biochar-based liquid activated carbon and iron-modified biochar-based liquid activated carbon to remove these pollutants. The adsorption efficiency of the synthesized liquid activated carbon and iron-modified liquid activated carbon mixed with sand, limestone, and 1:1 mixture of sand/limestone, was tested using batch suspension experiments. Adsorption by granular activated carbon was also investigated for comparison with liquid activated carbon. Results of the study revealed that mixing of liquid activated carbon or LAC-Fe on subsurface materials had not improved the removal efficiency of MTBE. At the same time, it showed a slight improvement in the adsorption efficiency of benzene and toluene. In all cases, the removal by GAC was higher with around 80% and 90% for MTBE and BT, respectively. Results also showed that benzene and toluene were better removed by liquid activated carbon and iron-modified liquid activated carbon (∼ 40%) than MTBE (∼ 20%). It is also found that water chemistry (i.e., salinity and pH) had insignificant effects on the removal efficiency of pollutants under the study conditions. It can be concluded that more research is needed to improve the capacity of biochar-based liquid-activated carbon in removing MTBE, benzene and toluene compounds that will lead to improve the utilization of liquid activated carbon for the in-situ remediation of contaminated groundwaters.

Beneficial effects of whole-body vibration exercise for brain disorders in experimental studies with animal models: a systematic review.

Brain disorders have been a health challenge and is increasing over the years. Early diagnosis and interventions are considered essential strategies to treat patients at risk of brain disease. Physical exercise has shown to be beneficial for patients with brain diseases. A type of exercise intervention known as whole-body vibration (WBV) exercise gained increasing interest. During WBV, mechanical vibrations, produced by a vibrating platform are transmitted, to the body. The purpose of the current review was to summarize the effects of WBV exercise on brain function and behavior in experimental studies with animal models. Searches were performed in EMBASE, PubMed, Scopus and Web of Science including publications from 1960 to July 2021, using the keywords "whole body vibration" AND (animal or mice or mouse or rat or rodent). From 1284 hits, 20 papers were selected. Rats were the main animal model used (75%) followed by mice (20%) and porcine model (5%), 16 studies used males species and 4 females. The risk of bias, accessed with the SYRCLE Risk of Bias tool, indicated that none of the studies fulfilled all methodological criteria, resulting in possible bias. Despite heterogeneity, the results suggest beneficial effects of WBV exercise on brain functioning, mainly related to motor performance, coordination, behavioral control, neuronal plasticity and synapse function. In conclusion, the findings observed in animal studies justifies continued clinical research regarding the effectiveness and potential of WBV for the treatment of various types of brain disorders such as trauma, developmental disorders, neurogenetic diseases and other neurological diseases.

Eco-friendly adsorbents based on abietic acid, boswellic acid, and chitosan/magnetite for removing waste oil from the surface of the water.

Petroleum oil leakage and industrial oily waste on the water surface are sustainable pollutions. The removal process by eco-friendly adsorbents is a critical challenge. It also requires sustainable treatment. The natural hydrophobic material such as abietic acid, boswellic acid, and chitosan was added to magnetite nanoparticles with different concentrations of 10, 15, and 20% on its surface. The magnetite acquires partially hydrophobic properties. The prepared natural adsorbents were analyzed by employing wide-angle X-ray diffraction (WAXD), vibrating sample magnetometer (VSM), Fourier transform infrared spectroscopy (FTIR), scanning electron microscope (SEM), particle size and zeta potential, and contact angle measurements. Chitosan adsorbs at the outer surface of magnetite nanoparticles while boswellic and abietic absorb in bulk. All prepared adsorbents are effective in adsorbing waste oil from the water surface. The contact angle of MB20 (magnetite/20 percent boswellic) is greater than that of MA20 and MC20 (magnetite/20% abietic or chitosan, respectively), indicating that it has more hydrophobic characteristics. The oil removal efficiency and adsorption capacity of MB20 are the highest values 57.6%, and 24 g/g, respectively. All eco-friendly adsorbents are nontoxic with low-cost production and are used many times.

Mitigating consumer privacy breach in smart grid using obfuscation-based generative adversarial network.

Smart meters allow real-time monitoring and collection of power consumption data of a consumer's premise. With the worldwide integration of smart meters, there has been a substantial rise in concerns regarding threats to consumer privacy. The exposed fine-grained power consumption data results in behaviour leakage by revealing the end-user's home appliance usage information. Previously, researchers have proposed approaches to alter data using perturbation, aggregation or hide identifiers using anonymization. Unfortunately, these techniques suffer from various limitations. In this paper, we propose a privacy preserving architecture for fine-grained power data in a smart grid. The proposed architecture uses generative adversarial network (GAN) and an obfuscator to generate a synthetic timeseries. The proposed architecture enables to replace the existing appliance signature with appliances that are not active during that period while ensuring minimum energy difference between the ground truth and the synthetic timeseries. We use real-world dataset containing power consumption readings for our experiment and use non-intrusive load monitoring (NILM) algorithms to show that our approach is more effective in preserving the privacy level of a consumer's power consumption data.

Long-term Effects of Mechanical Vibration Stimulus on the Bone Formation of Wistar Rats: An Assessment Method Based on X-rays Images.

BACKGROUND: Bone is a complex living tissue that adapts itself to the demands of mechanical stimuli such as physical activity and exercise. Whole-body vibration (WBV) is a type of exercise characterized by the transmission of mechanical vibration stimuli produced by a vibrating platform. This study aimed to investigated, in experimental model, the effect of WBV exercise on the bone in different frequencies through X-ray analysis. MATERIALS AND METHODS: Wistar rats were divided in three groups: control, exposed to WBV of 10 Hz and exposed to WBV of 20 Hz, during 8-weeks. All procedures to obtain the radiographic images were carried out before and after the experiments. The femur linear size and bone density measurements through radiographic images were performed in all animals. A factor of increase for bone density (FIBD) was determined. RESULTS: No differences were observed in the qualitative comparison between the groups, as well as radiographic bone density before the experiment. However, after the experiment the bone density increased in the rats exposed to WBV of 10 Hz and 20 Hz compared to control group. Also, the FIBD was higher in the groups exposed to WBV in comparison with control. CONCLUSION: These findings indicate an increase of the bone density dependent of the vibration stimulus frequency. In addition, this increase suggests a possible osteogenic effect to the mechanical vibrations of 10 and 20 Hz.

Knowledge, Attitude, and Management of General Dentist toward Medication-related Osteonecrosis of the Jaws.

BACKGROUND: Medication-related osteonecrosis of the jaw (MRONJ) is an intense negative drug response causing increasing bone destruction in the maxillofacial area of patients. AIMS AND OBJECTIVES: To evaluate the knowledge and attitude of dental practitioner regarding risk factors of MRONJ in Saudi Arabia. MATERIALS AND METHODS: A cross-sectional, questionnaire survey was carried out in King Khalid Hospital, Al-Kharj among dental practioners. RESULTS: Approximately 60% of the practioners had a poor knowledge and there was a weak positive correlation with work experience. CONCLUSION: Poor knowledge regarding the MRONJ invites a continuing dental education specially to focus on general practioners.

Diagnosis and Management of Hypothyroidism in Gulf Cooperation Council (GCC) Countries.

Hypothyroidism is one of the most common chronic endocrine conditions. However, as symptoms of hypothyroidism are non-specific, up to 60% of those with thyroid dysfunction are unaware of their condition. Left untreated, hypothyroidism may contribute to other chronic health conditions. In the Arabian Gulf States, hypothyroidism is thought to be common, but is underdiagnosed, and management approaches vary. An advisory board of leading Saudi endocrinologists and policy advisers was convened to discuss and formulate recommendations for the diagnosis and management of hypothyroidism in Saudi Arabia based on their clinical expertise. The final document was shared with leading endocrinologists from the other Gulf  Cooperation Council (GCC) and aconsensus report was generated and summerized in this article. While there is no consensus regarding population screening of hypothyroidism, current recommendations suggest screening patients with risk factors, including those with a history of head or neck irradiation, a family history of thyroid disease or pharmacological treatment that may affect thyroid function. Evidence from a cross-sectional study in Saudi Arabia suggests screening the elderly (> 60 years), at least in the primary care setting. In Saudi Arabia, the incidence of congenital hypothyroidism is approximately 1 in every 3450 newborns. Saudi nationwide population prevalence data are lacking, but a single-centre study estimated that the prevalence of subclinical hypothyroidism in the primary care setting was 10%. Prevalence rates were higher in other cross-sectional studies exclusively in women (13-35%). The recommendations included in this  article aim to streamline the diagnosis and clinical management of hypothyroidism in the GCC, especially in the primary care setting, with the intention of improving treatment outcomes. Further study on the incidence, prevalence and risk factors for, and clinical features of, hypothyroidism in the GCC countries is required.

Antibacterial activity of extracted bioactive molecules of Schinus terebinthifolius ripened fruits against some pathogenic bacteria.

The aim of this work is to identify the chemical constituents and the bioactivity of essential oil (EO), acetone extract (ACE) and n-hexane extract (HexE) of S. terebinthifolius ripened fruits using GC-MS. Total phenolic content and antioxidant activity of extracts were determined using the Folin-Ciocalteu and 1,1-diphenyl-2-picryl-hydrazyl (DPPH) assays, respectively. The toxicity against the growth of Acinetobacter baumannii, Bacillus subtilis, Escherichia coli, Micrococcus flavus, Pseudomonas aeruginosa, Sarcina lutea, and Staphylococcus aureus was determined with measuring the inhibition zones (IZs) using the disc diffusion method at the concentrations from 125 to 2000 µg/mL, also, the minimum inhibitory concentrations (MICs) using 96-well micro-plates and ranged from 4 to 2000 µg/mL. The major components in EO were α-pinene (36.9%), and α-phellandrene (32.8%). The major components in ACE were oleic acid (38.7%), α-phellandrene (13.33%), and δ-cadinene (11.1%), while the major methyl esters of fatty acids detected in HexE were oleic (12.8%), and palmitic (10.9%). The EO showed good activity against the growth of Staph. aureus and P. aeruginosa with MIC values of 16 µg/mL and 32 µg/mL, the ACE showed broad activity against the studied bacterial pathogens with MIC values ranged from of 4-128 µg/mL against the studied bacterial isolates, while HexE, however, showed weak antibacterial activity. The IC50 values of EO, ACE and HexE were 15.11 ±â€¯0.99, 118.16 ±â€¯1.7 and 324.26 ±â€¯2.45 µg/mL, respectively, compared to IC50 of Tannic acid (23.83 ±â€¯1.9 µg/mL) and butylated hydroxytoluene (BHT, 2.9 ±â€¯0.1 µg/mL). Data suggested that the ripened fruits of S. terebinthifolius have potent antioxidant and antibacterial activities.

The effect of training problem-based learning on the quality-of-life symptom scales in patients suffering from breast cancer.

BACKGROUND AND AIM: Breast cancer is one of the most common cancers and most deadly malignancies among the women all over the world. The diagnosis, treatment, and complications arising from this cancer bring about numerous physical, mental, and social complications as well reduced quality of life in these patients. The present study aims at investigating the effect of training problem-based learning on the quality-of-life symptom scales in patients suffering from breast cancer. MATERIALS AND METHODS: In a randomized controlled clinical trial, 50 breast cancer patients hospitalized in the oncology ward of Tohid Hospital of Sanandaj, Iran. The patients were randomly divided into two groups: experimental and control. Experimental group patients were trained according to problem-based learning, but no specific measure was conducted on control group patients. Right after the training course, the patients' quality of life was measured once more by using the abovementioned questionnaires, and the data collected were analyzed by using statistical tests. RESULTS: The mean age of the samples was 44.22 ± 10.32. The findings of the study indicate that there was a significant statistical difference between the two groups in the quality-of-life symptom scales before the intervention and after conducting it (P < 0.05). Moreover, as for the breast cancer-specific quality-of-life symptom scales, there was no significant statistical difference between the two groups both before and after the intervention (P < 0.05). CONCLUSION: The findings obtained in the present study indicate that training problem-based learning had a positive effect on the quality-of-life symptom scales in women suffering from breast cancer. This training method can be applied as a part of normal measures taken for the patients alongside other medical measures.

Whole body vibration exercise combined with an extract of Coriandrum sativum modify some biochemical/physiological parameters in rats.

The aim of the present study was to evaluate the effect of the association of whole body vibration (WBV) exercise with an aqueous extract of coriander on the biodistribution of the radiopharmaceutical sodium pertechnetate, on the concentration of some plasma biomarker, on the feed intake, on the body mass, and on the stool consistency in rats. Rats were divided in four groups and submitted to different treatments for 40 days. The control group (CON) received deionized water. The group treated with coriander (COR) received the extract of coriander. The rats that were exposed to WBV exercises (WBV-E) also received deionized water. A group of animals received coriander and was exposed to WBV (COR + WBV-E). We found in testis a decrease (0.13 ± 0.01 to 0.06 ± 0.03) of the percentages of injected radioactivity per gram (%ATI/g) in the WBV-E in comparison with the COR. There is no significant alteration on the concentrations of the plasma biomarkers. The feed intake showed a statistically significant increase in WBV-E. No significant difference on the body mass was found. The stool analysis showed a statistical difference on the consistency between COR (hard and dry, darker) and all the other groups (normal). In conclusion, it was verified that possible modifications in some biochemical/physiological parameters of the rats submitted to WBV exercise would be capable to increase the feed intake without changing the body mass, and normalizing the stool consistency altered by the coriander supplementation. Further studies are needed to try to understand better the biological effects involving the association of WBV exercise and coriander.

Cardiac troponin-I as a predictor of mortality in patients with first episode acute atrial fibrillation.

BACKGROUND: Recent-onset atrial fibrillation (AF) is a frequent cause for presentation to the emergency department. Recent studies proposed that the addition of biomarker information might improve the prediction of clinical outcomes by enabling identification of patients at high risk. AIM: We aimed to examine the role of cardiac troponin I as a predictor of clinical outcome in patients with first episode acute AF. DESIGN: Patients, 18 years or older, presenting to our hospital with a primary diagnosis of first episode acute AF were included in this retrospective study. METHODS: The association between elevated cTnI with mortality or the composite endpoint (mortality, stroke or heart failure) was examined in a univariate Cox regression model. RESULTS: Of the 274 study patients, 111 had elevated cTnI levels (41%). Increased cTnI was associated with older age, history of myocardial infarction, higher creatinine levels and higher heart rate (All P < 0.01). Elevated cTn was associated with an adjusted hazard ratio of 1.86 [95% confidence interval (CI) 1.17-2.96; P = 0.009] for mortality and 1.89 (95% CI 1.27-2.84; P = 0.002) for the combined endpoint. CONCLUSIONS: Elevated cardiac Troponin I is a significant predictor of mortality and a composite endpoint of mortality, stroke or heart failure in patients presenting with first episode acute AF.

Systematic review of whole body vibration exercises in the treatment of cerebral palsy: Brief report.

OBJECTIVE: Whole body vibration (WBV) is increasingly being used to improve balance and motor function and reduce the secondary complications associated with cerebral palsy (CP). The purpose of this study was to systematically appraise published research regarding the effects of static and/or dynamic exercise performed on a vibrating platform on gait, strength, spasticity and bone mineral density (BMD) within this population. METHODS: Systematic searches of six electronic databases identified five studies that met our inclusion criteria (2 at Level II and 3 at Level III-2). Studies were analysed to determine: (a) participant characteristics; (b) optimal exercise and WBV treatment protocol; (c) effect on gait, strength, spasticity and BMD; and (d) the outcome measures used to evaluate effect. As data was not homogenous a meta-analysis was not possible. RESULTS: Several design limitations were identified and intervention protocols are poorly described. The effects on strength, gait, spasticity and BMD in persons with CP remain inconclusive with weak evidence that WBV may improve selected muscle strength and gait parameters and that prolonged exposure may improve BMD; there is currently no evidence that WBV can reduce spasticity. CONCLUSIONS: The evidence for exercise performed on a vibrating platform on mobility, strength, spasticity and BMD in CP remains scant and further larger scale investigations with controlled parameters to better understand the effects of WBV exercises in this population is recommended.

A dynamic multiarmed bandit-gene expression programming hyper-heuristic for combinatorial optimization problems.

Hyper-heuristics are search methodologies that aim to provide high-quality solutions across a wide variety of problem domains, rather than developing tailor-made methodologies for each problem instance/domain. A traditional hyper-heuristic framework has two levels, namely, the high level strategy (heuristic selection mechanism and the acceptance criterion) and low level heuristics (a set of problem specific heuristics). Due to the different landscape structures of different problem instances, the high level strategy plays an important role in the design of a hyper-heuristic framework. In this paper, we propose a new high level strategy for a hyper-heuristic framework. The proposed high-level strategy utilizes a dynamic multiarmed bandit-extreme value-based reward as an online heuristic selection mechanism to select the appropriate heuristic to be applied at each iteration. In addition, we propose a gene expression programming framework to automatically generate the acceptance criterion for each problem instance, instead of using human-designed criteria. Two well-known, and very different, combinatorial optimization problems, one static (exam timetabling) and one dynamic (dynamic vehicle routing) are used to demonstrate the generality of the proposed framework. Compared with state-of-the-art hyper-heuristics and other bespoke methods, empirical results demonstrate that the proposed framework is able to generalize well across both domains. We obtain competitive, if not better results, when compared to the best known results obtained from other methods that have been presented in the scientific literature. We also compare our approach against the recently released hyper-heuristic competition test suite. We again demonstrate the generality of our approach when we compare against other methods that have utilized the same six benchmark datasets from this test suite.

Vibrational spectroscopic (FT-IR and FT-Raman) studies, HOMO-LUMO, NBO analysis and MEP of 6-methyl-1-({[(2E)-2-methyl-3-phenyl-prop-2-en-1-yl]oxy}methyl)-1,2,3,4-tetra-hydroquinazoline-2,4-dione, a potential chemotherapeutic agent, using density functional methods.

6-Methyl-1-({[(2E)-2-methyl-3-phenyl-prop-2-en-1-yl]oxy}methyl)-1,2,3,4-tetra-hydro quinazoline-2,4-dione was prepared via treatment of silylated 6-methylquinazoline-2,4-dione with bis-[(E)-2-methyl-3-phenylallyloxy]methane. FT-IR and FT-Raman spectra were recorded and analyzed. The vibrational wavenumbers were computed using DFT methods and are assigned with the help of potential energy distribution method. The first hyperpolarizability, infrared intensities and Raman activities also reported. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated (B3LYP) values. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. MEP was performed by the B3LYP method and from the MEP it is evident that the negative charge covers the CO group and the positive region is over the phenyl ring and NH group.

Theoretical investigations on the molecular structure, vibrational spectra, HOMO-LUMO analyses and NBO study of 1-[(Cyclopropylmethoxy)methyl]-5-ethyl-6-(4-methylbenzyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione.

The FT-IR and FT-Raman spectra of 1-[(Cyclopropylmethoxy)methyl]-5-ethyl-6-(4-methylbenzyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione were recorded. In this work, experimental and theoretical study on the molecular structure and vibrational wavenumbers of the title compound are presented. The vibrational wavenumbers were obtained theoretically at the DFT level and were compared with the experimental results. The study is extended to calculate the HOMO-LUMO energy gap, NBO, mapped molecular electrostatic potential and first hyperpolarizability. The calculated first hyperpolarizability of the title compound is 9.15 times that of urea and hence the title compound and the series of compounds it represents are attractive candidates for further studies in non linear optical applications. In the title compound, the HOMO of π nature is delocalized over the phenyl ring while the LUMO is located over the pyrimidine ring. The inter-molecular hydrogen bonding at O7 and N1H25 positions in each monomer give rise to a C2-symmetry dimer which is predicted to be about 10kcalmol(-1) more stable than the monomeric form.

Molecular structure and vibrational spectra of 2-Ethoxymethyl-6-ethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent, by density functional methods.

In this work, the vibrational spectral analysis was carried out using FT-IR and FT-Raman spectroscopy for 2-Ethoxymethyl-6-ethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, which is a potential chemotherapeutic agent derivative. Theoretical calculations were performed by density functional methods. The complete vibrational assignments of the wavenumbers were made on the basis of potential energy distribution. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with the observed spectra. The frontier orbital energy gap and related properties of the molecule illustrates the high reactivity of the title compound. The first order hyperpolarizability, dipole moment and polarizability are also calculated. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Molecular electrostatic potential map is also constructed. The calculated geometrical parameters are in agreement with the XRD results.

Vibrational spectra, NBO analysis, HOMO-LUMO and first hyperpolarizability of 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent based on density functional theory calculations.

The experimental FT-IR and FT-Raman spectra of 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione were recorded. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the compound have been examined by means of density functional theory. Reliable vibrational assignments and molecular orbital have been investigated by the potential energy distribution and natural bonding orbital analyses, respectively. The calculated first hyperpolarizability of the title compound is 2.82×10(-30) esu which is 21.69 times that of the standard NLO material urea. MEP was performed by the B3LYP level and the predicted infrared intensities and Raman activities have also been reported. Quantum chemical parameters were arrived from the frontier molecular orbital theory. The calculated geometrical parameters are in agreement with experimental results. From the MEP it is evident that the negative charge covers the CO groups and the positive region is over the rings and NH group.