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Babu P.A.,Translational Research Institute of Molecular science TRIMS | Babu P.A.,Jawaharlal Nehru Technological University | Narasu M.L.,Jawaharlal Nehru Technological University | Kolli S.,Sri Venkateswara College of Engineering
Chem-Bio Informatics Journal | Year: 2010

CDK2 (Cyclin Dependent Kinase 2) acts as a potential therapeutic target in cancer and several efforts have been made to find more specific, potent and selective ATP competitive CDK2 inhibitors. In this paper, we report a virtual screening approach that resulted in 54,558 Lipinski compliant hits from ZINC database based on the features exhibited by four compounds from our previous study. Docking and scoring of all compounds using GOLD (Genetic Optimisation for Ligand Docking) software, to evaluate the affinity of binding towards CDK2 enzyme 2UZO resulted in dock scores between 41.71 - 82.33 kcal/mol. The resultant dataset of 392 hits were filtered based on the specificity between CDK2 and GSK-3β (Glycogen Synthase Kinase-3β) to obtain 17 compounds that are more specific towards CDK2. Further, re-scoring of 17 best docked poses followed by a consensus scoring approach tested with five different scoring functions such as GOLD score, CHEM score implemented in GOLD 3.1, eHiTS_score (electronic High Throughput Screening), MolDock score of Molegro software and X-Score retrieved top hits. Finally, the top ten compounds were examined for anti-proliferative effects against human lung adenocarcinoma epithelial cell line, A549 using MTT assay. © 2010 Chem-Bio Informatics Society. Source


Mallu U.R.,Sri Krishnadevaraya University | Hussain Reddy K.,Sri Krishnadevaraya University | Bobbarala V.,Translational Research Institute of Molecular science TRIMS | Penumajji S.,Vivimed labs Ltd
International Journal of Pharma and Bio Sciences | Year: 2011

The aim of this study was to develop a RP-HPLC method for determining the contents of beclomethasone dipropionate, clotrimazole, chloramphenicol and lidocaine in ear drops formulation. Chromatographic separation was achieved on a Octa-decyl silane (C18) column with a simple gradient program, mobile phase is Sol-A: buffer ( 1.6 g of CH 3COONH 2 into 1000mL of HPLC grade water, add 10mL o f TEA and adjust the pH to 6.4± 0.1 with diluted acetic acid) and Sol-B: Acetonitrile. 1.0ml per min flow rate and detection was at 254 nm. Chloramphenicol, lidocaine, belclomethasone dipropionate and clotrimazole were eluted at 5.0min, 10.8min, 16.2min and 19.1min, respectively. The absorbance of four active peaks was a linear function of concentration in the range 1.0ppm to 6.0ppm for Beclomethasone Dipropionate, 187.5ppm to 1125.0ppm for Chloramphenicol, 37.5ppm to 225.0ppm for Clotrimazole and 65ppm to 390ppm for Lidocaine, correlation coefficients of Beclomethasone Dipropionate is 0.9997, Chloramphenicol is 0.9999, Clotrimazole is 0.9998 and Lidocaine is 0.9999 respectively. The reverse-phase HPLC assay method was developed and validated. The method has wide applicability for these four active ingredients. The method has reproducibility, accuracy and robust. Source


Mallu U.R.,Sri Krishnadevaraya University | Bobbarala V.,Translational Research Institute of Molecular science TRIMS | Penumajji S.,Vivimed labs Ltd
International Journal of Pharma and Bio Sciences | Year: 2011

A novel and single RP-HPLC method was developed for the determination of ten active ingredients (Codeine phosphate, Paracetamol, Chloropheniramine Maleate, Theophylline, Pseudoepidrine HCl, Ambroxol, Salbutamol, Guaiphenesin, Dextromethorphan and Diphenhydramine HCl) in all pharmaceutical dosage forms, along with preservative (Sodium benzoate) and validated the method as per ICH and FDA guidelines. The separation was achieved on a X-Terra C18, 15cm × 4.6mm, 3.5 μ in the simple gradient mode using Sol-A: buffer and Sol-B: Acetonitrile (0-5min, sol-A:97-97; 5-10min- sol-A:97-92; 10-15min- sol-A:92- 68; 15-23min- sol-A:68-68; 23-25min- sol-A:68-97 and 25-30min- sol-A:97-97) with 0.8 mL per min flow rate. Column oven temperature maintained at 40°C and performed the analysis with 220 nm. Quantification was achieved with 40μg per mL for all ingredients with 100±3.0% recovery. The method was validated by determining its sensitivity, linearity, accuracy and precision. The proposed method is single, shorter runtime, accurate and reproducible. This method can be applied for routine analysis of all ten active ingredients quantification in all pharmaceutical dosage forms. Source


Babu P.A.,Translational Research Institute of Molecular science TRIMS | Chitti S.,Translational Research Institute of Molecular science TRIMS | Rajesh B.,Translational Research Institute of Molecular science TRIMS | Prasanth V.V.,Translational Research Institute of Molecular science TRIMS | And 2 more authors.
Chem-Bio Informatics Journal | Year: 2010

Automated docking was performed on a series of thiazolo[5,4-f]quinazolin-9-one derivatives as GSK-3β inhibitors. The docking technique was employed to dock a set of representative compounds within the active site region of 1UV5 using AutoDock 3.05. For these compounds, the correlation between binding free energy (kcal/mol) and IC50 (μM) values were examined. The docking simulation clearly predicted the binding mode that is nearly similar to the crystallographic binding mode within 1.0 Å RMSD. Based on the validations and interactions made by R1 and R2 substituents, inhibitor design was initiated by considering simple combinations. For the designed compounds where the interactions and dock scores are being considered for evaluation, compound 17 exhibited large binding energy (-13.14 kcal/mol) against GSK-3β than the remaining. The results help to understand the type of interactions that occur between designed ligands with GSK-3β binding site region and explain the importance of R1 and R2 substitutions on thiazolo[5,4-f]quinazolin-9-one derivatives. © 2010 Chem-Bio Informatics Society. Source

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