Frequency: Quarterly E- ISSN: 0976-7541 P- ISSN: 2229-421X IBI Factor: 4,26, Global Impact Factor 0.87 Abstracted/ Indexed in: CNKI Scholar (China National Knowledge Infrastructure), CAS database (a division of the American Chemical Society), Ulrich's International Periodical Directory, Google Scholar, SCIRUS, Genamics Journal Seek, PSOAR, getCITED, JOURNAL directory, InfoBase Index
Quarterly published in print and online "Inventi Impact: Med Chem" publishes high quality unpublished as well as high impact pre-published research and reviews catering to the needs of researchers and professionals. The journal covers all the areas under medicinal and pharmaceutical chemistry. It welcomes articles pertaining to design, synthesis, and biological evaluation of novel biologically active compounds, diagnostic agents, or ligands employed as pharmaceutical tools; molecular modifications of reported series leading to improved understanding of SAR; structural biological studies of relevant ligands and targets; computational chemistry methods; effect of molecular structure on biopharmaceutics, etc.
1,3,4 ââ?¬â?? Oxadiazole mainly based on a Heterocyclic ring system. In the structure of oxadiazole there are two nitrogen fused with oxygen. Oxadiazole have accelerated interest in various field like medicinal chemistry, polymer industry etc. Heterocyclic compounds has been an interesting area for the study of synthesis and biological activity of novel oxadiazole derivatives for a long time.Oxadiazole are the major compound of heterocyclic nucleus for the development of new drugs and the drugs of oxadiazole were the first effective chemotherapeutic agent to be employed systemically for the prevention & cure of bacterial infection. The heterocyclic compound has been known for several years and investigations in field have been indentified due to the large no. of uses & application in most diverse area. Literature survey reveals that the compound are well known to have a no. of broad spectrum biological activities like as antibacterial, anti-inflammatory, anticonvulsant, anticancer, antitubercular, anti-diabetic, antihelmintic, analgesic etc.Therefore, the synthesis of new 2,5-di-substituted 1,3,4oxadiazole derivatives That possess a promising biological activity for the future development to get a safer & effective compounds....
Condensation of 2,3-dichloropyrazine with 2-aminobenzenetellurole and 2-amino-5-methylbenzenetellurole, generated in situ by\nreduction of the corresponding ditellurides, resulted in the formation of novel 10H-pyrazino[2,3-b][1,4]benzotellurazine and its\n7-methyl derivative. The products were purified via their well-crystallized 5,5-dibromo derivatives. X-ray crystallographic analysis\nof the title compound indicates that it has a pronounced V-shape and forms hydrogen-bonded dimers. Te, N-containing\nheterocycles have the potential of offering access to supramolecular assemblies....
Various derivatives of imidazole-2-thione are reported to possess antimicrobial activity. A Quantitative Structure Activity Relationship (QSAR) study was carried out on 1-tolyl-3-aryl-4-methylimidazole-2-thiones to examine the structural requirement for antimicrobial activity against E coli. The QSAR study was performed using CS Chem. Office 2005 and vLife MDS 3.5 molecular modeling software. Energy minimization of all the derivatives were carried out using CS Chem. Office 2001 by Allingers MM2 force field where the Root Mean Square Gradient (RMS) at 0.1 kcal mol-1 and semiemperical AM1 Hamiltonian method (MOPAC module). The thermodynamic, steric and electronic descriptors were calculated using vLife MDS 3.5 molecular modeling software. Antibacterial activity data and various molecular descriptors were taken as dependent and independent variables respectively and correlation was established between them by employing stepwise multiple linear regression method. In order to explore the predictive power of the selected descriptors, the data set of 25 imidazole-2-thione derivatives was divided into training set (18 compounds) and test set (7 compounds). Several stepwise multiple linear regressions were performed using vLifeMDS 3.5, in order to obtain QSAR models. Among the many correlations generated, statistically significant models were selected based on various statistical measures employed for the evaluation of the significance of the model. The orthogonality of the descriptors in the selected correlations was confirmed by the calculation of overall correlation matrix. The results of the study emphasize the importance of electronic parameter on antibacterial activity of imidazolidine-2-thiones against E coli. Polarizability and dipole moment of the molecules have major effects on the antibacterial activity of 1-tolyl-3-aryl-4-methylimidazole-2-thiones....
The development of new therapies to treat tuberculosis effectively is currently an intensive area of research, as there is development of total resistance to present marketed drugs available for tuberculosis. To achieve this objective, quantitative structure activity relationship (QSAR) study was carried out on a series of 1,4- dihydropyridine derivatives reported as inhA inhibitors as it provides the rationale for the changes in the pharmacophore to have more potent and less toxic analogues. In this article, we report 2D and 3D QSAR studies for the set of 20 molecules. Statistically significant models were generated, and the most robust model for 2D quantitative structure activity relationship was obtained using Multiple linear regression (MLR), Principle component regression (PCR) and Partial least square regression (PLSR) technique. The 3D QSAR model was developed by Simulated Annealing kohonen Nearest Neighbor Molecular Field Analysis (SA kNN MFA). By performing 2D QSAR, we found that multiple linear regression method showed best statistical result when compared with other methods. The model has shown correlation coefficient (r2), cross validation (q2) and external validation (pred_r2) values of 0.8052, 0.7096 and 0.7567 respectively. The 3D QSAR models were generated to study the effect of steric, electrostatic and hydrophobic descriptors on antitubercular activity. The generated model with good external and internal predectivity for the training and test set that shown cross validation (q2) and external validation (pred_r2) values of 0.7353 and 0.8043, respectively. The electronic, steric and hydrophobic descriptors generated at the points E_796, S_755 and H_944 play an important role in the design of new molecule. Thus 2D and 3D QSAR studies were found to reliable clues for further optimization of 1,4-dihydropyridine pharmacophore as effective antitubercular agents....
The development of new therapies to treat hypertension effectively is currently an intensive area of research. To achieve this objective quantitative structure activity relationship (QSAR) study was carried out on a reported series of phthalazine derivatives as alpha-1d antagonist, as it provides the rationale for the changes in the pharmacophore to have more potent and less toxic analogue. In this article, we report 2D and 3D QSAR studies for the set of 20, alpha-1d antagonist. For the 2D QSAR studies we used stastical methods like multiple linear regression (MLR), principle component regression (PCR), and partial least square regression (PLSR) technique. The 3D QSAR model was developed by Simulated Annealing kohonen Nearest Neighbour Molecular Field Analysis (SA kNN MFA). By performing 2D QSAR, we found that multiple linear regression method showed best statistical result when compared with other methods. The model has shown correlation coefficient (r2), cross validation (q2) and external validation (pred_r2) values of 0.8639, 0.7839 and 0.8621, respectively. The 3D QSAR models were generated to study the effect of steric, electrostatic and hydrophobic descriptors on alpha-1d antagonist activity. The model with good external and internal productivity for the training and test set that has shown cross validation (q2) and external validation (pred_r2) values of 0.6053 and 0.8621, respectively. The steric and hydrophobic descriptors at the grid points S_517 and H_504 play an important role in the design of new molecule. Thus 2D and 3D QSAR studies were found to reliable clues for further optimization of phthalazine pharmacophore as alpha-1d antagonist....
The major concerns for current TB treatment are its latency, co-infection with HIV, poor patient compliance, and drug resistance issues. Therefore, it is an imperative need to develop novel anti-tubercular drugs that can be equally effective against Mycobacterium tuberculosis and drug resistant strains, and shorten the duration of therapy. The antitubercular activity of pyridine containing compounds is being investigated from early days. We have optimized pharmacophoric requirements with 2D & 3D QSAR studies using VLife Molecular Design Suite software. Statistical methods like multiple linear regression (MLR), principle component regression (PCR), and partial least square regression (PLSR) technique were used as model building methods. In 2D QSAR, we found that partial least square regression method showed best statistical result when compared with other methods. The 3D QSAR model was developed by kohonen Nearest Neighbour Molecular Field Analysis (kNN MFA) method using simulated annealing as a variable selection method. Generation of rigorously validated QSAR model is important to ensure that the model have acceptable predictive power. With the help of QSAR results optimization of pharmacophore was carried out to identify key structural fragments required around pharmacophore for antitubercular activity. Results of QSAR studies yielded good, reliable models having scientifically acceptable, predictive ability i.e. the satisfactory statistical values of r2 greater than 0 .7 and q2 greater than 0.5 etc.\nKeywords: Tuberculosis, Mycobacterium tuberculosis, QSAR, Pharmacophore optimization....
The series of 48 8-Biarylchromen-4-one inhibitors of the DNA-dependent protein kinase (DNA-PK) was studied for 2D and 3D QSAR Studies as an anticancer agents. The cellular response to DNA double-strand break (DSB) formation is an essential component of normal cell survival, following exposure to DNA-damaging chemicals and ionizing radiation. The study was done using V-Life Molecular Design Suite (MDS 3.5) QSAR plus module. The best model were generated using Multiple Linear Regression (MLR) analysis (r2 = 0.8416, q2 = 0.7853, F test = 47.8273, pred_r2 = 0.8481, pred_r2se = 0.2880) and (r2 = 0.7781, q2 = 0.7274, F test = 42.517, pred_r2 = 0.8405, pred_r2se = 0.2951) for 2D and 3D QSAR respectively. For each set of descriptors, the best QSAR equations were obtained by the stepwise variable selection method using leave-one-out cross-validation as selection criterion. Physio-chemical descriptors (Chiv chain & Cluster) were found to be the most important descriptors in predicting anticancer activity....
A series of 6-Acetyl-3-[3-Chloro-2-(Substituted)-4-Oxoazetidin-1-yl]-2, 5-Diphenyl-2, 3-Dihydropyridine-4-Carbonitrile were screened for their antifungal activity against fungi Candida albicans. These compounds have showed moderate and very good antifungal activity. The Quantitative Structure Activity-Relationships (QSAR) study on the pyridine series was made using lipophilic, electronic and steric parameters. Several statistical expressions were developed and best models were validated. The studies confirm that the antifungal activity is dependent on selected lipophilic and electronic parameters. The study suggests that substitution on R1 group with increasing lipophilic nature and decreasing electronic factor favorable for antifungal activity. The QSAR study provides important structural insights in designing of potent antimicrobial agents....
The compound 3-{[(2,3-Dichlorophenyl)amino]methyl}-5-(furan-2-ylmethylidene)-1,3-\nthiazolidine-2,4-dione has been designed, synthesized, and screened for its in vitro antibreast\ncancer activity, using human breast adenocarcinoma cell lines (MCF-7) and in vitro anti-inflammatory\nactivity. By hemolysis assay, it showed that it has a nonhemolytic and nontoxic effect on human blood\ncell. The title compound 5, subjected to in vitro activities, showed that it is cytotoxic with an IC50 of\n42.30 microM and a good anti-inflammatory agent. The docking results against cyclin dependent kinase 2\n(CDK2) (PDB ID: 3QQK) gave insights on its inhibitory activity...
Cancer is a leading cause of death worldwide. Multidrug resistance (MDR) is a main reason\nof chemotherapy failure in many patients and is often related to overexpression of ATP-binding\ncassette (ABC) transporters, including P-glycoprotein (P-gp/ABCB1). Agents that are capable of\nmodulation of the activity of these transporters might be effective in overcoming MDR. In this study, a\nnew set of 1,4,5,6,7,8-hexahydro 5-oxo quinoline-3-carboxamide derivatives bearing 4-methylthiazole\nmoiety and their tetrahydroquinoline counterparts were synthesized. MDR reversal activity of\nthese 16 newly synthesized derivatives was tested in P-gp overexpressing MES-SA-DX5 human\nuterine sarcoma cells by flow cytometric determination of Rhodamine123 efflux. The effect of the\nmost potent compounds in induction of apoptosis and alterations of cell cycle was examined in\nthese cells by a flow cytometric method. Inherent cytotoxicity of the synthesized compounds was\nevaluated against MCF-7, A-549 and K562 cancer cell lines, as well as MES-SA-DX5 and their parental\nnon-resistant MES-SA and also HEK-293 non-cancerous cells by MTT assay. Compounds A1 and A2\nwith 5-oxo-hexahydroquinoline structure bearing 2,4-dichlorophenyl and 4-bromophenyl moieties,\nrespectively, and their tetrahydroquinoline counterparts B1 and B2 significantly blocked P-gp efflux,\ninduced apoptosis and showed the highest cytotoxicities against MES-SA-DX5 cells. However,\nonly A2 and B2 compounds were relatively selective against cancer and MDR cells as compared to\nnon-resistant and non-cancerous cells. These findings demonstrate that 5-oxo-hexahydroquinoline\nand 5-oxo-tetrahydroquinoline derivatives represent promising agents with therapeutic potential in\ndrug resistant cancers....
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