Targeting Transcriptional CDKs 7, 8, and 9 with Anilinopyrimidine Derivatives as Anticancer Agents: Design, Synthesis, Biological Evaluation and In Silico Studies.

Cyclin-dependent kinases (CDKs) are promising targets in chemotherapy. In this study, we report a series of 2-anilinopyrimidine derivatives with CDK inhibitory activity. Twenty-one compounds were synthesized and their CDK inhibitory and cytotoxic activities were evaluated. The representative compounds demonstrate potent antiproliferative activities toward different solid cancer cell lines and provide a promising strategy for the treatment of malignant tumors. Compound 5f was the most potent CDK7 inhibitor (IC50 = 0.479 µM), compound 5d was the most potent CDK8 inhibitor (IC50 = 0.716 µM), and compound 5b was the most potent CDK9 inhibitor (IC50 = 0.059 µM). All the compounds satisfied the Lipinski's rule of five (molecular weight < 500 Da, number of hydrogen bond acceptors <10, and octanol-water partition coefficient and hydrogen bond donor values below 5). Compound 5j is a good candidate for lead optimization because it has a non-hydrogen atom (N) of 23, an acceptable ligand efficiency value of 0.38673, and an acceptable ligand lipophilic efficiency value of 5.5526. The synthesized anilinopyrimidine derivatives have potential as anticancer agents.

Antiestrogenic Activity and Possible Mode of Action of Certain New Nonsteroidal Coumarin-4-acetamides.

The preparation of certain 2-(2-oxo-2H-chromen-4-yl)-N-substituted acetamides IIIa-h was planned as a step in the development of new modified nonsteroidal antiestrogens. The purity of target compounds IIIa-h was checked by thin-layer chromatography (TLC), and their structures were confirmed using various spectroscopic tools including IR, 1H-NMR, 13C-NMR, and MS spectroscopy. Viability tests were applied using 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide (MTT) assay to evaluate the cytotoxic effect of the synthesized compounds against two breast cancer cell lines, MCF-7 and MDA-MB-231. Compound IIIb proved the most active against MCF-7 cells, with an IC50 value of 0.32 µM. The results of an analysis of in vitro antiestrogenic activity indicated that only compound IIIb exhibited antiestrogenic activity; its IC50 value of 29.49 µM was about twice as potent as that of the reference compound, MIBP. The aromatase activity was evaluated for the synthesized target compounds IIIa-g and the intermediates Ib and IIa. A significant aromatase inhibition was observed for the intermediate Ib and compound IIIe, with IC50 values of 14.5 and 17.4 µM, respectively. Compound IIIb, namely 7-methoxy-4-(2-oxo-2-(piperidin-1-yl)ethyl)-2H-chromen-2-one, could be used as an antiestrogen and/or cytotoxic agent with selective activity against tumor cells.

Synthesis and biological evaluation of certain hydrazonoindolin-2-one derivatives as new potent anti-proliferative agents.

In connection with our research program on the development of novel indolin-2-one-based anticancer candidates, herein we report the design and synthesis of different series of hydrazonoindolin-2-ones 3a-e, 5a-e, 7a-c, and 10a-l. The synthesised derivatives were in vitro evaluated for their anti-proliferative activity towards lung A-549, colon HT-29, and breast ZR-75 human cancer cell lines. Compounds 5b, 5c, 7b, and 10e emerged as the most potent derivatives with average IC50 values of 4.37, 2.53, 2.14, and 4.66 µM, respectively, which are superior to Sunitinib (average IC50 = 8.11 µM). Furthermore, compounds 7b and 10e were evaluated for their effects on cell cycle progression and levels of phosphorylated retinoblastoma (Rb) protein in the A-549 cancer cell line. Moreover, 7b and 10e inhibited the cell growth of the multidrug-resistant lung cancer NCI-H69AR cell line with IC50 = 16 µM. In addition, the cytotoxic activities of 7b and 10e were assessed towards three non-tumorigenic cell lines (Intestine IEC-6, Breast MCF-10A, and Fibroblast Swiss-3t3) where both compounds displayed mean tumor selectivity index (1.6 and 1.8) higher than that of Sunitinib (1.4).

Synthesis, Spectroscopic Identification and Molecular Docking of Certain N-(2-{[2-(1H-Indol-2-ylcarbonyl) Hydrazinyl](oxo)Acetylphenyl)Acetamides and N-[2-(2-{[2-(Acetylamino)Phenyl](oxo)Acetylhydrazinyl)-2-Oxoethyl]-1H-Indole-2-Carboxamides: New Antimicrobial Agents.

N-(2-{[2-(1H-Indol-2-ylcarbonyl)hydrazinyl](oxo)acetyl}phenyl)acetamides (5a⁻h) and N-[2-(2-{[2-(acetylamino)phenyl](oxo)acetyl}hydrazinyl)-2-oxoethyl]-1H-indole-2-carboxamides (5i⁻l) were synthesized and characterized with different analytical tools. N-Acetylisatines 4a⁻d were subjected to ring opening at their C2 carbons with the aid of different indole-bearing hydrazides 3a,b and 7 to afford the respective glyoxylamides 5a⁻l. The antimicrobial activity of the target compounds 5a⁻l was assessed with the aid of Diameter of the Inhibition Zone (DIZ) and Minimum Inhibitory Concentration (MIC) assays against a panel of Gram-positive and Gram-negative bacteria and certain fungal strains. The antimicrobial screening revealed that Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, and Candida albicans are the most sensitive microorganisms towards the synthesized compounds 5a⁻l. In addition, compounds 5c and 5h emerged as the most active congeners towards Staphylococcus aureus and Candida albicans, respectively. Molecular docking studies revealed the possible binding mode of compounds 5c and 5h to their target proteins.

Synthesis, docking and biological activities of novel hybrids celecoxib and anthraquinone analogs as potent cytotoxic agents.

Herein, novel hybrid compounds of celecoxib and 2-aminoanthraquinone derivatives have been synthesized using condensation reactions of celecoxib with 2-aminoanthraquinone derivatives or 2-aminoanthraquinon with celecoxib derivatives. Celecoxib was reacted with different acid chlorides, 2-chloroethylisocyanate and bis (2-chloroethyl) amine hydrochloride. These intermediates were then reacted with 2-aminoanthraquinone. Also the same different acid chlorides and 2-chloroethylisocyanate were reacted with 2-aminoanthraquinone and the resulting intermediates were reacted with celecoxib to give isomers for the previous compounds. The antitumor activities against hepatic carcinoma tumor cell line (HEPG2) have been investigated in vitro, and all these compounds showed promising activities, especially compound 3c, 7, and 12. Flexible docking studies involving AutoDock 4.2 was investigated to identify the potential binding affinities and the mode of interaction of the hybrid compounds into two protein tyrosine kinases namely, SRC (Pp60v-src) and platelet-derived growth factor receptor, PDGFR (c-Kit). The compounds in this study have a preferential affinity for the c-Kit PDGFR PTK over the non-receptor tyrosine kinase SRC (Pp60v-src).

In vitro anti-Candida activity of certain new 3-(1H-imidazol-1-yl)propan-1-one oxime esters.

Anti-Candida activities of certain new oximes 4a-d and their respective aromatic esters 5a-l are reported. The tested compounds 4a-d and 5a-l exhibited better anti-Candida profiles than fluconazole. Compound 5j, namely (E)-3-(1H-imidazol-1-yl)-1-phenylpropan-1-one O-4-chlorobenzoyl oxime emerged as the most active congener, with a MIC value of 0.0054 µmol/mL being more potent than both fluconazole (MIC > 1.6325 µmol/mL) and miconazole (MIC value = 0.0188 µmol/mL) as a new anti-Candida albicans agent.

Factors Predicting Influenza Vaccination Adherence Among Patients Undergoing Dialysis in Taif City, Saudi Arabia: A Cross-Sectional Study.

BACKGROUND: Influenza infection can cause severe complications and hospitalization in patients with end-stage renal disease. Despite the importance of influenza vaccination in preventing such complications, adherence to vaccination among these patients is often inadequate. OBJECTIVE: To investigate the factors that predict influenza vaccination adherence among patients undergoing in-center dialysis in Taif City, Saudi Arabia. METHODS: Analytical cross-sectional study was conducted in dialysis units of different hospitals in Taif City, Saudi Arabia. A predesigned questionnaire was used for data collection which included questions related to sociodemographic characteristics, knowledge about influenza vaccination, perceived risks of influenza infection, and vaccine-related questions. RESULTS: A total of 463 individuals were included in the analysis. The median score for knowledge was 6/10, with 60.9% of patients demonstrating good knowledge. In terms of vaccination status, 64.1% had received the influenza vaccine for the current year, with 47.3% adhering to yearly vaccination, 23.1% receiving vaccines irregularly, and 29.6% never receiving the vaccine. Among those who did not receive the vaccine, 21.8% were concerned about the side effects, 15.1% did not believe in the vaccine's effectiveness, and 14.5% were influenced by the media. Adherence to vaccination was significantly associated with good knowledge (OR=2.4), a higher perceived risk of hospitalization (OR=2), and a higher perceived risk of death (OR=2.2). CONCLUSION: In conclusion, the study reports predictors that influence influenza vaccine adherence among patients receiving dialysis in Saudi Arabia. Furthermore, the study highlights the importance of knowledge, perceived risk, and healthcare workers' advice in influenza vaccine adherence among patients receiving dialysis.

Design, Synthesis, Molecular Docking, Dynamics and in vitro Evaluation of Novel 2-substituted-1-hydroxyethane-1, 1-bis(phosphonic acid) Derivatives as Human Farnesyl Pyrophosphate Synthase Inhibitors with Expected Anticancer Activity.

BACKGROUND: Nitrogenous bisphosphonates (NBPs) are the major class of drugs that are used to treat osteoporosis. Recently, bisphosphonates (BPs) were reported to have an anticancer effect. These agents feature a high affinity that enables them to bind strongly to the human farnesyl pyrophosphate synthase enzyme. The correlation between this affinity and their anticancer effect was confirmed. OBJECTIVE: To date, the use of an oxygen atom as an isosteric replacement for the electronegative nitrogen atom in NBPs has not been reported, and its ability to retain the linker length and bisphosphonate pharmacophore remains unknown. The main aim of this work was to design some isosteric bisphosphonate analogs with oxygen atoms and evaluation of their binding affinity and anticancer activity. METHODS: The binding mode and stability of the designed compounds were achieved using human farnesyl pyrophosphate synthase (HFPPS) by docking and dynamic simulations. The compounds were synthesized, characterized, and screened for their anticancer activity against the breast cancer MCF-7 cell line and lung cancer A-549 cell line. The inhibitory activity of the tested compounds against HFPPS was evaluated. RESULTS: The compounds under investigation showed potential anticancer activity against the lung cell line with IC50 values of 41.7, 47.4, and 34.8 µg/ml in comparison to that of Risedronic acid (115 µg/ml). However, they do not exhibit potential activity against the breast cancer cell line. CONCLUSION: Compounds VII and VIII showed in vitro inhibition of human farnesyl pyrophosphate synthase with IC50 values of 82.2 and 98.8 µg/ml, respectively. Further optimization may be required in the future.

The Role of Exercise on Fatigue Among Patients With Multiple Sclerosis in the King Fahad Hospital, Madinah, Saudi Arabia: An Analytical Cross-Sectional Study.

Background Multiple sclerosis (MS) is a chronic autoimmune disease caused by multiple factors. It can lead to many physical and mental symptoms. Fatigue is one of the most commonly mentioned complaints among MS patients that can affect their quality of life. Physical activity has many benefits for the physical and mental health of patients with MS. Aim To assess the role of exercise on fatigue among patients with multiple sclerosis and identify the relationship between depression, sleep quality, sociodemographic variables, and fatigue. Methods This is an analytical cross-sectional study based on a sample size of 235 patients recruited from the MS clinic at King Fahad Hospital (KFH) in Madinah. The outcome of the study was fatigue among MS patients. Data were collected through telephone calls from February to May 2022 using a structured questionnaire and scales, such as the Godin Leisure-Time Exercise Questionnaire (GLTEQ), Modified Fatigue Impact Scale (MFIS), Patient Health Questionnaire (PHQ2), and Pittsburgh Sleep Quality Index (PSQI). Data were analyzed through SPSS version 20 (IBM Corp., Armonk, NY, USA). The correlation coefficient (r), Chi-square tests, and simple and multiple logistic regression were used as found appropriate. Results Out of the total samples, 37.4% were male and 62.6% were female. The median age of patients was 36 years. The prevalence of fatigue was 37% among patients, with a reported median fatigue score of 26. It was found that 63% of the patients were physically inactive; 32.2% were overweight, 14.2% were obese; 63.8% of patients had poor sleep quality. The fatigue score was negatively correlated with the GLTEQ score, but the results were not significant (r=-0.066; P-value (level of significance)=0.335). Nonetheless, a moderately significant correlation was observed between the MFIS and PSQI and MFIS and PHQ2 (r=0.505, P=<0.001 and r=0.520, P=<0.001, respectively). The Chi-square test showed a significant association between fatigue and progressive types of MS, the primary progressive MS (PPMS), secondary progressive MS (SPMS), and relapsing-remitting MS (RRMS) (odds ratio (OR)=4.4; 95% confidence interval (CI): 2.1-8.9), P=<0.001). Depressed patients were 9.7 times more likely to develop fatigue compared to non-depressed patients (P=<0.001). Those with poor sleep quality were 4.6 times more likely to develop fatigue compared to those with good sleep quality (P=<0.001). Fifty-six percent of fatigue among MS patients were predicted by low income, progressive types, unemployment, obesity, depression, and poor sleep quality. Conclusion Fatigue is a major complaint among MS patients. Most of the patients were found to be physically inactive, depressed, and have poor sleep quality. This study found an association between physical inactivity and fatigue, but the results were not significant. There was a significant association between sociodemographic factors like low income and unemployment, poor sleep quality, obesity, progressive types of MS, depression, and fatigue. Encouraging exercise practice and implementing a regular exercise program are needed, along with weight management plans. Further studies and psychological support meetings are required, with the importance of a holistic approach to patient care.

Evaluation of Physicians' Compliance With Secondary Prevention Among Ischemic Stroke Patients: A Retrospective Study.

Background: Stroke is a leading cause of disability and death worldwide. Globally, stroke affects 13.7 million individuals every year. Several studies have shown an increase in the rehospitalization rate among stroke patients caused by non-adherence to secondary prevention as recommended by the American Heart Association/American Stroke Association (AHA/ASA) guideline. The aim of this study was to evaluate physicians' compliance with secondary prevention of stroke upon patients' discharge. Methods: A retrospective chart review study was conducted at King Fahad Medical City. The primary outcome of this study was the number of patients discharged with the recommended medications for the secondary prevention of ischemic stroke (IS). The data were collected from the patient's medical record files and analyzed using the Statistical Package for the Social Sciences (SPSS). Results: Of the 675 patients who were screened for eligibility, 507 were included and 168 were excluded. The mean age of the patients was 59.5 (± 15.6) years. Of the 507 patients, 181 (35.7%) had a history of previous stroke. Overall, 376 (74%) stroke patients were discharged with appropriate secondary prevention recommendation per AHA/ASA guideline. Conclusions: This study stresses the importance of compliance with the AHA/ASA guideline for secondary stroke prevention and highlights the role of pharmacists in the stroke unit in which it is necessary to ensure that all stroke patients are discharged with the recommended medications to reduce recurrent stroke.

(E)-N-[3-(Imidazol-1-yl)-1-phenyl-propyl-idene]hydroxyl-amine.

The title compound, C(12)H(13)N(3)O, exists in an E configuration with respect to the C=N bond [1.285 (2) Å]. The imidazole ring forms a dihedral angle of 75.97 (10)° with the phenyl ring. In the crystal, mol-ecules are linked via O-H⋯N and C-H⋯N hydrogen bonds into sheets lying parallel to (001). The crystal structure also features C-H⋯π inter-actions.

3-(Adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione.

The title mol-ecule, C(15)H(21)N(3)S, exists as the thione tautomer in the solid state. The 1,2,4-triazole ring is almost planar (r.m.s. deviation = 0.004 Å) and the prop-2-en-1-yl chain is close to being perpendicular to this plane [C-N-C-C torsion angle = 77.1 (5)°]. In the crystal, centrosymmetric dimeric aggregates are formed by pairs of N-H⋯S hydrogen bonds as parts of eight-membered (⋯HNCS)(2) synthons. These are connected into layers parallel to (101) via C-H⋯π inter-actions, where the π-system is the triazole ring. The investigated sample was a nonmerohedral twin; the refined domain ratio was 0.655 (4):0.345 (4).

N'-(Adamantan-2-yl-idene)benzo-hydrazide.

The title mol-ecule, C(17)H(20)N(2)O, is a functionalized hydrazine with benzoyl and adamantyl substituents attached to the two hydrazine N atoms. In the crystal, mol-ecules are linked via N-H⋯N hydrogen bonds, forming chains propagating along the a-axis direction. There are also C-H⋯O, C-H⋯N and C-H⋯π inter-actions present within the chains.

Assessment of Knowledge about Traditional Medicine Reveals Overuse as a Potential Risk for Aggravating COVID-19 and Underlying Diseases in Geriatrics and Women's Health in the Saudi Population.

The devastating COVID-19 pandemic has created several gaps in the management of viral infections, leaving biocontainment and supportive measures as the only resorts for control. As such, there has been a dramatic increase in the use of dietary supplementations and herbal medicine for COVID-19. However, serious concerns regarding the efficacy, safety, and recommended doses of these medicines have been raised. In this study, we aimed to assess the population knowledge about alternative medicine administration for COVID-19 and the associated factors. Using a self-administered cross-sectional survey, we analyzed a total of 2042 valid responses. Most of the included participants were females (69.7%), with an overall mean age of 20.8 ± 11.8 years. Most respondents (62.8%) obtained their knowledge from social media while only 16.6% received knowledge from the health care workers. Half of the participants (50.6%) correctly identified all COVID-19 symptoms, where fever (18.5%) and loss of smell and taste (17.1%) were the most frequent answers. On the use of traditional medicines and supplements for COVID-19, 57.8% did not answer, 23.7% admitted regular use, and 18.5% used sometimes. Family members or friends suggested the use of traditional medicines and dietary supplements to 28.0% of the participants while only 14.7% were advised by a nutritionist, physician, pharmacist, nurse, or a health worker. Moreover, seniors and illiterate portions of society had lower knowledge scores and increased utilization of alternative medicine. Marital status, income, and previous COVID-19 were all significant predictors of the awareness and knowledge score. Thus, this study has identified overuse of unregulated medicinal products in the region, which potentially aggravates COVID-19 or other underlying risks of the disease, making clinical management challenging, particularly in geriatrics and women's health. Regulation of medicinal products and establishment of educational campaigns about the disease have become imperative.

New Isatin-Indole Conjugates: Synthesis, Characterization, and a Plausible Mechanism of Their in vitro Antiproliferative Activity.

BACKGROUND: Cancer remains the leading cause of human morbidity universally. Hence, we sought to assess the in vitro antiproliferative activity of new isatin-based conjugates (5a-s) against three human cancer cell lines. METHODS: The antiproliferative activities of compounds 5a-s were evaluated in vitro and their ADME (absorption, distribution, metabolism and excretion) was carried out using standard protocols. Subsequently, Western blot analysis was conducted to elucidate the potential antiproliferative mechanism of compounds 5a-s. RESULTS: The in vitro antiproliferative activities of compounds 5a-s against the tested cancer cell lines ranged from 20.3 to 95.9%. Compound 5m had an IC50 value of 1.17 µM; thus, its antiproliferative potency was approximately seven-fold greater than that of sunitinib (IC50 = 8.11 µM). In-depth pharmacological testing was conducted with compound 5m to gain insight into the potential antiproliferative mechanism of this class of compounds. Compound 5m caused an increase in the number of cells in the G1 phase, with a concomitant reduction of those in the G2/M and S phases. Additionally, compound 5m significantly and dose-dependently reduced the amount of phosphorylated retinoblastoma protein detected. Compound 5m enhanced expression of B cell translocation gene 1, cell cycle-associated proteins (cyclin B1, cyclin D1, and phosphorylated cyclin-dependent kinase 1), and a pro-apoptotic protein (Bcl-2-associated X protein gene), and activated caspase-3. ADME predictions exposed the oral liability of compounds 5a-s. CONCLUSION: Herein, we revealed the antiproliferative activity and ADME predictions of the newly-synthesized compounds 5a-s and provided a detailed insight into the pharmacological profile of compound 5m. Thus, compounds 5a-s can potentially be exploited as new antiproliferative lead compounds for cancer chemotherapeutic.

QSAR-based rational discovery of novel substituted-4'-iminospiro[indoline-3,3'-[1,2,5]thiadiazolidinyl]-2-one 1',1'-dioxide with potent in vitro anticancer activity.

Recent studies have suggested that aldose reductase inhibition preferentially inhibits the growth of cancer cells. However, the investigations of this issue are not many. Novel nine substituted- 4'-iminospiro[indoline-3,3'-[1,2,5] thiadiazolidinyl]-2-one 1',1'-dioxide derivatives were designed by both isosteric replacement of the imidazolidine-2,5-dione moiety in spirohydantoin scaffold and conformational rigidification approaches. A QSAR with high predictive power (r2 = 0.99) was created from a series of potent aldose reductase inhibitors and was used to predict the activity of our new compounds. Compound 5 showed the best docking score (- 33.24 kcal/mol) with the least RMSD value (< 1.5) obtained by molecular dynamic simulations over 20 ns. All compounds showed promising anticancer activities especially compound 5 that achieved the highest inhibitory activities with IC50; 0.013, 0.031, 0.064, and 0.048 mmol/L against breast, colon, prostate, and lung cell lines respectively. The discovery of this lead compound confirmed the rational design. Further investigations may be required for optimization of this compound.

Antiproliferative activity and possible mechanism of action of certain 5-methoxyindole tethered C-5 functionalized isatins.

BACKGROUND: Cancer is one of the most dreaded human diseases, that has become an ever-increasing health problem and is a prime cause of death globally. The potential antiproliferative activity of certain indole-isatin molecular hybrids 5a-w was evaluated in vitro against three human cancer cell lines. METHODS: Standard protocols were adopted to examine the antiproliferative potential and mechanisms of compounds 5a-w. Western blot analysis was carried out on compound 5o. RESULTS: Compounds 5a-w demonstrated in vitro antiproliferative activity in the range of 22.6-97.8%, with compounds 5o and 5w being the most active antiproliferative compounds   with IC50 values of 1.69 and 1.91 µM, which is fivefold and fourfold more potent than sunitinib (IC50=8.11 µM), respectively. Compound 5o was selected for in-depth pharmacological testing to understand its possible mechanism of antiproliferative activity. It caused a lengthening of the G1 phase and a reduction in the S and G2/M phases of the cell cycle and had an IC50 value of 10.4 µM with the resistant NCI-H69AR cancer cell line. Moreover, compound 5o significantly decreased the amount of phosphorylated Rb protein in a dose-dependent fashion, which was confirmed via Western blot analysis. CONCLUSION: The current investigation highlighted the potential antiproliferative activity of compounds 5a-w as well as the antiproliferative profile of compound 5o. These compounds can be harnessed as new lead antiproliferatives in the preclinical studies of cancer chemotherapy.

Optical Evaluation of Enamel Microleakage with One-Step Self-Etch Adhesives.

OBJECTIVE: In this in vitro study, cross-polarization optical coherence tomography (CP-OCT) was used to evaluate microleakage in dental composite restorations bonded to enamel with two types of one-step self-etching (SE) adhesives. BACKGROUND DATA: One-step SE adhesives were proposed to simplify bonding of composite restorations. However, bonding of these simplified adhesive to dental enamel is still questionable. OCT is a promising diagnostic tool that allows micron-scale imaging of biological tissues and structures. METHODS: Class-V cavities (4-mm diameter × 1-mm depth) were prepared on the labial surfaces of extracted human anterior teeth with margins and floor located in enamel. The cavities were then divided into two groups (n = 5) and restored with either Tetric N-Bond Universal (Ivoclar Vivadent, Liechtenstein) or Palfique Bond (Tokuyama Dental Corporation, Japan), followed by Estelite Flow Quick flowable composite (Tokuyama Dental Corporation). After storage in 100% humidity for 24 h, specimens were immersed in ammoniacal silver nitrate solution for another 24 h. Later, they were rinsed and immersed in photo-developing solution under fluorescent light for 8 h. CP-OCT at 1310 nm center wavelength was used to scan seven two-dimensional cross-sectional images from each specimen. Each cross-sectional image was analyzed using ImageJ software to quantify interfacial microleakage at the cavity floor. RESULTS: Student's t-test showed significant difference between the tested adhesives (p < 0.05). Palfique Bond adhesive presented inferior interfacial adaptation as it obtained higher values of floor microleakage compared to Tetric N-Bond Universal adhesive group. CONCLUSIONS: CP-OCT enabled nondestructive quantitative assessment of microleakage in enamel dental restorations.

The effect of varying cone beam computed tomography image resolution and field-of-view centralization on effective radiation dose.

OBJECTIVES: To investigate changes in the effective radiation dose (E) in relation to variations in voxel (VOX) size settings and the field-of-view (FOV) centralization. Methods: This cross-sectional dosimetry study used nanoDot OSLD dosimeters placed at 25 pre-determined sites in the head and neck slices of a RANDO male phantom to measure the absorbed radiation. The imaging scans took place at King Abdulaziz University Dental Hospital, Jeddah, Saudi Arabia between September 2016 and May 2017 using the i-CAT classic cone beam computed tomography (CBCT)  unit. Three VOX size setting were examined: 0.2 mm, 0.3 mm and 0.4 mm. The FOV was alternatively eccentrically centered on the maxillary and mandibular arches while holding all other factors constant. Effective radiation doses were calculated for each VOX size and FOV centralization setting. Results: An inverse and indirect relation was found between E and the VOX size setting with smaller VOX yielding higher E. CBCT scans centered on the mandible resulted in higher E than scans centered on the maxilla. Conclusion: Effective radiation doses are significantly affected by changes in VOX size settings and FOV centralization options. This reflects on the potential radiation risk to patients and highlights the importance of choosing exposure parameters carefully.

FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking study of 2-{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine.

FT-Raman and FT-IR spectra of the title compound 2-{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine were recorded and investigated. The DFT/B3LYP/6-311++G(d,p) method was used to compute the vibrational wavenumbers. A good coherence between experimental and theoretical wavenumbers shows the preciseness of the assignments. NLO properties like the dipole moment, polarizability, first static hyperpolarizability, molecular electrostatic potential surface and contour map have been calculated to get a better cognizance of the properties of the title molecule. Natural bond orbital analysis has been applied to estimate the stability of the molecule arising from charge delocalization. The molecular docking studies concede that title compound may exhibit HIV-1 Protease 1N49 inhibitory activity.