Crystal and molecular docking studies of 3-​[Bis-​(2-​hydroxy-​4,​4-​dimethyl-​6-​oxo-​cyclohex-​1-​enyl)​-​methyl]​benzonitrile with focal adhesion kinase inhibitors

In the present study crystal structure of 3-​[Bis-​(2-​hydroxy-​4,​4-​dimethyl-​6-​oxo-​cyclohex-​1-​enyl)​-​methyl]​benzonitrile was detd. using single crystal X-​ray diffraction. Further the structural features was extrapolated to mol. docking studies with focal adhesion kinase (FAK) domain using Autodock to study its anticancerous property. The compd. exhibited considerable bacterial inhibition of lower to moderate concns. We conclude that these derivs. can be used in medicine and have enormous potential as pharmaceutical agents due to their biol. activities. The above titled receptor gain functional and structural insights into their mechanism of inhibition and explore its potential as an anticancer agent

Crystal and Molecular Docking Studies of 3-[ Bis-(2-Hydroxy-4,4-Dimethyl-6-Oxo-Cyclohex-1-Enyl)-Methyl]Benzonitrilewith Focal Adhesion Kinase Inhibitors

In the present study crystal structure of 3-[Bis-(2-hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-methyl]benzonitrile was determined using single crystal X-ray diffraction. Further the structural features was extrapolated to molecular docking studies with focal adhesion kinase (FAK) domain using Autodock to study its anticancerous property. The compound exhibited considerable bacterial inhibition of lower to moderate concentrations. We conclude that these derivatives can be used in medicine and have enormous potential as pharmaceutical agents due to their biological activities. The above titled receptor gain functional and structural insights into their mechanism of inhibition and explore its potential as an anticancer agent

Molecular docking studies of curcumin derivatives with multiple protein targets for procarcinogen activating enzyme inhibition

Curcumin derivatives which are very potent antioxidant, free radical scavenger and known inhibitor of dioxygenases have been extensively studied to explore their potential utilization in chemoprevention. The main objective of the present work is to perform a docking analysis of curcumin derivatives: Tetrahydrocurcumin (THC), Bisdemethoxy curcumin (BDC). Docking studies of these were performed using GOLD and AutoDock into a few well validated targets of anticancer therapy (COX-2, PhenolsulphoTransferases, Matrix metalloproteinases (MMPs), P450 and TNF-alpha). A good correlation was observed in binding affinity of THC and BDC against the targets indicating these derivatives are potent procarcinogen activating enzyme inhibitors. © 2010 Girija CR, et al

Satellite Image Classification using Clustering Algorithms with Edge Detection Operators

Image classification consists of image processing algorithms for grouping cells of similar characteristics together. Satellite image classification is essential to extract the information and identify the different components such as water dense region, roads, vegetation etc. from the classified image. In this paper, an attempt is made to locate and identify the different regions of interest using classification algorithms such as K means and Fuzzy-C Means. Comparison is done for both the algorithms in terms of computational time and memory requirements. Also, the algorithms are applied for the input image by considering different values of K and its discussion is presented in the paper. The algorithms are then applied for the given image with edge detection operators to obtain the better visual clarity of the edges

British Lung Foundation/United Kingdom primary immunodeficiency network consensus statement on the definition, diagnosis, and management of granulomatous-lymphocytic interstitial lung disease in common variable immunodeficiency disorders

A proportion of people living with common variable immunodeficiency disorders develop granulomatous-lymphocytic interstitial lung disease (GLILD). We aimed to develop a consensus statement on the definition, diagnosis, and management of GLILD. All UK specialist centers were contacted and relevant physicians were invited to take part in a 3-round online Delphi process. Responses were graded as Strongly Agree, Tend to Agree, Neither Agree nor Disagree, Tend to Disagree, and Strongly Disagree, scored +1, +0.5, 0, −0.5, and −1, respectively. Agreement was defined as greater than or equal to 80% consensus. Scores are reported as mean ± SD. There was 100% agreement (score, 0.92 ± 0.19) for the following definition: “GLILD is a distinct clinico-radio-pathological ILD occurring in patients with [common variable immunodeficiency disorders], associated with a lymphocytic infiltrate and/or granuloma in the lung, and in whom other conditions have been considered and where possible excluded.” There was consensus that the workup of suspected GLILD requires chest computed tomography (CT) (0.98 ± 0.01), lung function tests (eg, gas transfer, 0.94 ± 0.17), bronchoscopy to exclude infection (0.63 ± 0.50), and lung biopsy (0.58 ± 0.40). There was no consensus on whether expectant management following optimization of immunoglobulin therapy was acceptable: 67% agreed, 25% disagreed, score 0.38 ± 0.59; 90% agreed that when treatment was required, first-line treatment should be with corticosteroids alone (score, 0.55 ± 0.51)

IN SILICO ANALYSIS OF INHIBITOR AND SUBSTRATE BINDING SITE OF SERRAPEPTIDASE FROM SERRATIA MARCESCENS MTCC 8708

Objective: Serrapeptidase is a therapeutic enzyme broadly used as an anti-inflammatory drug to treat inflammatory diseases like arthritis, bronchitis, fibrocystic breast disease and sinusitis. The objective of present study is in silco analyzes of the substrate and inhibitor binding sites of serratiopeptidase, expressed from a cloned gene.Methods: The gene encoding Serrapeptidase was amplified from genomic DNA of Serratia marcescens MTCC 8707, an isolated from the flowers of summer squash plants. The gene was sequenced, the nucleotide sequence of 1464 nucleotides was submitted to Gen Bank nucleotide database and accession number GI: KP869847 obtained. The develop amino acid sequence was used to predict 3D structure using different bioinformatics tools and software's Further, CABS-dock and Swiss Dock, the docking servers were used for enzyme-substrate/inhibitor binding site analysis. The inflammatory mediators, bradykinin, and substance-P were used as substrates, whereas, EDTA and Lisinopril were used as an inhibitor for serrapeptidase. UCSF Chimera program was used for interactive visualization and analysis of docked results.Results: The docking studies show substrates bradykinin and substance-P bind near zinc binding site with minimum RMSD value and the inhibitors EDTA and lisinopril showed favorable interaction at zinc binding site of serrapeptidase with minimum free energy.Conclusion: The result of docking studies confirm that the substrate or inhibitor binds near zinc binding domain (HEXXH.) and the peptide bond of the substrate can be effectively cleaved by serrapeptidase.Keywords: Serrapeptidase, Anti-inflammation, Arthritis, Molecular docking, Drug discovery, Protein-peptide interaction, Bradykinin, Substance-

SYNTHESIS, IN VITRO ANTIBACTERIAL, TOXICITY AND MOLECULAR DOCKING ANTICANCER ACTIVITY OF NOVEL N-[(2-CHLOROQUINOLIN-3-YL) METHYLIDENE]-2-ANILINE SCHIFF'S BASES

Objective: Synthesis of N-[(2-chloroquinolin-3-yl) methylidene]-2-aniline schiff bases (3a-j) and to study their in vitro antibacterial activity and in silico study towards cancer and malarial proteins. Methods: Various N-[(2-chloroquinolin-3-yl) methylidene]-2-aniline schiff bases (3a-j) were synthesized by using 2-chloro-3-formyl quinoline and different anilines in presence of acetic acid as catalyst. All the new compounds were characterized by 1H-NMR, [13]C-NMR and LCMS analysis. The compounds 3a-j was subjected to antibacterial activity. In silico molecular properties were predicted using various online cheminformatic tools, the binding interactions with Human DNA topoisomerase I and Plasmodium falciparum lactate dehydrogenase proteins was studied through molecular docking and Irinotecan and mefloquine were used as reference drugs. Results: Fairly good yield of N-[(2-chloroquinolin-3-yl) methylidene]-2-aniline schiff bases (3a-j) were synthesized by convenient and economical procedure. The preliminary in silico pharmacokinetics study reveals that the compounds 3a-j shows excellent drug like property. The toxicity profile of compounds 3a-h was found safe. The compounds 3a-j was exhibited promising MIC values against the both S. aureus and E. coli. Similarly the docking results predict that the compound 3d shown highest interaction by forming two hydrogen bonds against the cancer protein with the interaction energy-20.696 kcal/mol. Compound 3c exhibits highest dock score of-45.703 kcal/mol with two hydrogen bonds against malarial protein. Conclusion: From the results of docking studies of N-[(2-chloroquinolin-3-yl) methylidene]-2-aniline schiff bases (3a-j), it has been concluded that the compounds were found to exhibit multifunctional lead property, hence these compounds are worth to be considered as potential lead molecules for further study

Cephalometric Norms in an Omani Adult Population of Arab Descent

Objectives: This study aimed to establish cephalometric norms for an Omani population of Arab descent and to compare these with established cephalometric values for Caucasians. Methods: This cross-sectional study was conducted at the Military Dental Centre and Oman Dental College in Muscat, Oman, between May 2014 and October 2016. A total of 150 Omani patients between 20–29 years old seeking orthodontic treatment were included. All participants had a symmetrical face, class I molar and canine relationships, proper intercuspation, a normal overjet/overbite (<3 mm) and mild spacing/crowding of the teeth (≤3 mm). Lateral cephalography was performed in centric occlusion with the lips relaxed and the head in a natural position. Cephalometric measurements were then compared with Eastman Standard norms. Results: The Omani subjects were found to have a slightly retrusive maxilla, an increased angle between the maxillary and mandibular planes and shorter facial heights in comparison to the Eastman Standard norms. Furthermore, incisor relations were edge-to-edge in nature and the interincisal angle was reduced, suggesting that the Omani subjects had more proclined incisors. In addition, the lips were more protrusive and the nasolabial angle was more obtuse. Conclusion: In the Omani sample, increased proclination of the incisors was observed in comparison to Eastman Standard norms. As such, slightly more proclined incisors should be considered acceptable and natural among Omani patients of Arab descent. The cephalometric findings of this study may be helpful in the diagnosis and treatment planning of orthodontic problems among Omanis of Arab descent. Keywords: Cephalometry, standards; Population Characteristics; Ethnic Groups; Arabs; Orthodontics; Oman

Study on small molecular organic compounds pyrolysed from rubber seed oil and its sodium soap

Rubber seed oil (RSO) and its sodium soap were pyrolysed in a batch reactor to obtain low molar mass organic substances. The pyrolitic oil of RSO was redistilled and the distillates were characterized by GC–MS and FTIR. Density, acid value, saponification value and ester values were also measured according to the ASTM standard methods. A similar analysis was done for samples taken out at different time intervals from the reaction mixture. Industrially important low molar mass alkanes, alkenes, aromatics, cyclic compounds and carboxylic acids were identified in the pyrolysis process of rubber seed oil. However, pyrolysis of the sodium soap of rubber seed oil gave a mixture of hydrocarbons in the range of C(14)–C(17) and hence it has more applications as a fuel