Comparison of prevalence of depression among medical, dental, and engineering students in Patna using Beck's Depression Inventory II: A cross-sectional study.

Background: Depression, a multi-dimensional disorder adversely affects the interpersonal, social and occupational spheres of students' life. It is the 11 leading cause of global disease burden.

Aims And Objectives: To assess the prevalence of depressive symptoms among various professional course students including medical, dental, and engineering students in Patna, Bihar.

Probing the opportunities for designing anthelmintic leads by sub-structural topology-based QSAR modelling.

A quantitative structure-activity (QSAR) model has been developed for enriched tubulin inhibitors, which were retrieved from sequence similarity searches and applicability domain analysis. Using partial least square (PLS) method and leave-one-out (LOO) validation approach, the model was generated with the correlation statistics of [Formula: see text] and [Formula: see text] of 0.68 and 0.

Multi-Pharmacophore Modeling of Caspase-3 Inhibitors using Crystal, Dock and Flexible Conformation Schemes.

Aim And Objective: Numerous caspase-3 drug discovery projects were found to have relied on single receptor as the template to recognize most promising small molecule candidates using docking approach. Alternatively, some researchers were contingent upon ligand-based alignment to build up an empirical relationship between ligand functional groups and caspase-3 inhibitory activity quantitatively. To connect both caspase-3 receptor details and its inhibitors chemical functionalities, this study was undertaken to develop receptor- and ligand-pharmacophore models based on different conformational schemes.

Exploration of Mycobacterium tuberculosis structural proteome: An in-silico approach.

Pharmacophore approaches are of central contour in drug discovery. However, the dependence of ligand-based pharmacophore model on appropriate training set molecules and typical use of apo-protein or single protein-ligand complex for the construction of structure-based pharmacophore models might skip some vital information. Therefore, multiple-complex based approach was employed for the construction of pharmacophore models of the Mycobacterium structural proteome.

Probiotics: A New Era of Biotherapy.

Probiotics or health-beneficial bacteria have only recently been introduced in dentistry after years of successful use in mainly gastrointestinal disorders. The concept of bacteriotherapy was first introduced in the beginning of 20 century. They are administered in different quantities that allow for colon colonization.

Exploration of interaction zones of β-tubulin colchicine binding domain of helminths and binding mechanism of anthelmintics.

Numerous studies postulated the possible modes of anthelmintic activity by targeting alternate or extended regions of colchicine binding domain of helminth β-tubulin. We present three interaction zones (zones vide -1 to -3) in the colchicine binding domain of Haemonchus contortus (a helminth) β-tubulin homology model and developed zone-wise structure-based pharmacophore models coupled with molecular docking technique to unveil the binding hypotheses. The resulted ten structure-based hypotheses were then refined to essential three point pharmacophore features that captured recurring and crucial non-covalent receptor contacts and proposed three characteristics necessary for optimal zone-2 binding: a conserved pair of H bond acceptor (HBA to form H bond with Asn226 residue) and an aliphatic moiety of molecule separated by 3.

Multi-level structure-based pharmacophore modelling of caspase-3-non-peptide complexes: Extracting essential pharmacophore features and its application to virtual screening.

Enormous caspase-3-non-peptide crystal structures have been developed to study the structural basis of caspase-3 enzyme inhibition using active site directed small molecular design. These complexes have not been explored thoroughly to decipher the essential non-covalent interactions made by crystal ligands. We present here a multi-level analysis of these caspase-3 complexes using structure-based pharmacophore approach wherein numerous candidate pharmacophore hypotheses were assessed for its ability to cover available caspase-3 small molecular inhibitor dataset.

Curcumin - Pharmacological Actions And its Role in Oral Submucous Fibrosis: A Review.

Turmeric has been in use for thousands of years as a dye, flavouring and a medicinal herb. Ancient Indian medicine has touted turmeric as an herb with the ability to provide glow and lustre to the skin as well as vigour and vitality to the entire body. Since curcumin has antimicrobial, antioxidant, astringents and other useful properties, it is quite useful in dentistry also.

Pharmacophore model prediction, 3D-QSAR and molecular docking studies on vinyl sulfones targeting Nrf2-mediated gene transcription intended for anti-Parkinson drug design.

Despite intense research efforts towards clinical and molecular causes of Parkinson disease (PD), the etiology of disease still remains unclear. However, recent studies have provided ample evidences that the oxidative stress is the key player that contributes a lot to dopaminergic (DAergic) neurodegeneration in brain. It is due to the discrepancy of antioxidant defence system of which nuclear factor erythroid 2-related factor 2 (Nrf2) signalling is of central contour.

Evaluation of masseter muscle hypertrophy in oral submucous fibrosis patients -an ultrasonographic study.

Background: Oral submucous fibrosis (OSMF) is a chronic insidious disease of the oral mucosa, commonly seen in South East Asia. It occurs mainly due to the habit of quid or gutkha chewing. There is a clear dose dependent relationship between gutkha chewing and development of OSMF, also due to continuous chewing for larger intervals of time unnecessary forces are exerted on the muscles mainly the masseter muscle.

Hemifacial Hyperplasia: A Case Report.

Hemifacial hyperplasia is a rare developmental anomaly exhibiting asymmetric growth of one or more body parts. It is characterized by hyperplasia of tissues rather than a hypertrophy, so it is better to call it hyperplasia rather than hypertrophy. Hemifacial hyperplasia may be associated with deformities of the skeletal system, including macrodactyly, polydactyly, syndactyly, scoliosis, tilting of the pelvis, and clubfoot.

Kocher debre semelaigne syndrome: a rare case report with orofacial manifestations.

Kocher Debre Semelaigne Syndrome is a rare syndrome with clinical manifestation of hypothyroidism associated with pseudomuscular hypertrophy. Very few cases have been reported on kocher-debre semelaigne syndrome in the literature with the incidence reported to be less than 10%. As per our knowledge; until now, only one case of oro-facial manifestations has been reported.

Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach.

The present work addresses the solvatochromic shift of phenol blue (PB) dye. For this purpose the results of Car-Parrinello molecular dynamics (CPMD) simulations for PB in gas phase are compared with results obtained for PB in water from CPMD hybrid quantum mechanics-molecular mechanics (CPMD-QM/MM) calculations. The absorption spectra were obtained using the intermediate neglect of differential overlap/spectroscopic-configuration interaction (INDO/CIS) method and were calculated for a multitude of configurations of the trajectory.

Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease.

We have investigated the solvation structure for cyclooctylpyranone (COP) in water solvent using force-field molecular dynamics (MD) and Car-Parrinello mixed quantum mechanics-molecular mechanics (CPMD) calculations. The MD calculations show that in water solvent COP can exist in two conformational states which differ with respect to the relative orientations of the three rings, namely phenyl, pyranone and cyclooctane. We report the existence of strong orientational preference for the water molecule in the first solvation shell and the orientational preference disappears for solvent molecules beyond the first solvation shell.

Two- and three-photon absorption of organic ionic pyrylium based materials.

Pyrylium dyes having the same basic chemical structure, differing only to a specific substituent, have been used as novel materials for multiphoton three-dimensional data storage. Electronic absorption spectra, two-photon and three-photon absorption properties of this class of pyrylium dyes, have been studied theoretically and compared to experimental results. The effects of the counteranion, the surrounding solvent, and electron releasing and electron withdrawing groups in specific positions of the basic structure have been explored in detail.

Spin multiplicity dependence of nonlinear optical properties.

Open-shell spin-restricted time-dependent density functional theory is applied to explore the spin multiplicity dependence of linear and nonlinear optical properties. An open-shell neutral conjugated system, the C(4)H(4)N radical in the doublet X(2)A(2), quartet X(4)A(2), and sextet X(6)A(1) states, is chosen as a model system to illustrate various aspects of the theory. It is found that irrespective of the exchange-correlation functional employed, the components of the polarizability alpha(-omega,omega) and first hyperpolarizability beta(-2 omega,omega,omega) show very different dependency with respect to the multiplicity, with an increasing trend for higher spin states.

Modeling two photon absorption cross sections of open-shell systems.

We demonstrate the prospects of computing two photon absorption cross sections of open-shell systems by applying recently developed spin-restricted time-dependent density functional response theory using the pyrrole radical as an example. The spin multiplicity effects on two photon absorption cross sections of this species are investigated for the doublet, quartet, and sextet states. It is found that irrespective of the exchange-correlation functional employed, the two photon cross sections increase with the increase in spin multiplicity.

Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory.

The present work aims to establish the utility of dispersion-corrected density functional theory for potential energy curves of the benzene dimer, a problem that has received significant attention for a long time. The interaction energies of parallel-stacked, T-shaped and parallel-displaced benzene dimer configurations have been evaluated using both dispersion- and normal gradient-corrected Perdew-Burke-Ernzerhof functionals along with Dunning's augmented correlation-consistent polarized valence triple-zeta (aug-cc-pVTZ) basis functions and compared with explicit correlation methods. The potential energy curves for the parallel-stacked and parallel-displaced benzene dimers are in excellent agreement with highly accurate coupled cluster (CCSD(T)) results, while for the T-shaped benzene dimer the dispersion-corrected results show a distinct deviation, being closer in that case to the MP2 level of results.

One- and two-photon absorptions in asymmetrically substituted free-base porphyrins: a density functional theory study.

Electronic spectra and structures of a new family of free-base porphyrin (H(2)P) derivatives with 4-(diphenylamino)stilbene (DPAS) or 4,4'-bis-(diphenylamino)stilbene (BDPAS) asymmetric substituents, recently synthesized and studied by Drobizhev et al. [J. Phys.

Two-photon absorption cross-sections of reference dyes: a critical examination.

The electronic structure and one- and two-photon absorption spectra of four fluorophores, p-bis(o-methoxystyryl)benzene (Bis-MSB), coumarin 307, fluorescein and rhodamine B, commonly used as reference compounds for two-photon absorption spectra, have been theoretically calculated and compared with available experimental data. The possible reasons for the wide discrepancies in two-photon absorption cross-sections reported in the literature are discussed on the basis of the theoretical findings. The role of a solvent environment on the electronic one- and two-photon absorption spectra is also studied.

Time-dependent density functional theory for nonlinear properties of open-shell systems.

This paper presents response theory based on a spin-restricted Kohn-Sham formalism for computation of time-dependent and time-independent nonlinear properties of molecules with a high spin ground state. The developed approach is capable to handle arbitrary perturbations and constitutes an efficient procedure for evaluation of electric, magnetic, and mixed properties. Apart from presenting the derivation of the proposed approach, we show results from illustrating calculations of static and dynamic hyperpolarizabilities of small Si(3n+1)H(6n+3) (n=0,1,2) clusters which mimic Si(111) surfaces with dangling bond defects.

Juvenile polyps in the small intestine presenting as jejunojejunal intussusception in a 10-year-old child: report of a case.

We report herein the case of a 10-year-old child with small bowel obstruction caused by jejunojejunal intussusception of a juvenile polyp. To the best of our knowledge, this is only the third case reported of a juvenile polyp in the small intestine and the first case to be documented in the English literature.