QSAR of 1,3,5-triazine compounds towards inhibition of toxoplasmosis utilizing computed molecular descriptors

1881-1886Growing attention has been focussed towards a considerable amount of experimental and theoretical study of anti toxoplasmosis compounds having inhibitory activities against toxoplasmosis. Toxoplasmosis is a dangerous disease in both urban as well as rural areas. It is caused by Toxoplasma gondii. The life cycle involves feline species such as both domestic and wild cats, and other felids such as lions, etc. There are various targets for developing anti toxoplasmosis agents. One of the most promising targets is dihydrofolate reductase (DHFR). 1,3,5-Triazine compounds have been reported to inhibit the T. gondii. But there is hardly any formulation of quantitative structure-activity relationship (QSAR) involving 1,3,5-triazine inhibitors to date. Therefore, it is our target in the present study to develop QSAR models based on the computed theoretical molecular descriptors to scale the essential features responsible for the DHFR inhibition. These screened features of the selected compounds will help to design the potent congeneric series

Prediction of agonist, partial agonist and full antagonist of H. pylori TlpB utilizing molecular docking

669-676Helicobacter pylori infections are one of the major issues that produce gastric and duodenal ulcers due to chronic gastritis. Deforestation and global warming may cause ecological imbalance followed by climatic change due to enhanced temperature. This may contribute to abdominal discomfort and gastritis specifically in case of in taking a lot of non-vegetables, fast and junk foods, oily and spicy foods. H. pylori, which is asymptomatic for almost 80% of people’s gastrointestinal tract (G.I.T.), may be stimulated due to chronic gastritis. It has been associated with colorectal polyps and cancer, if not treated well. Therefore, attention has been paid to predict some urea compounds as H. pylori antagonists utilizing structure-based molecular docking. Earlier reports of such work do not exist

QSAR of 1,3,5-triazine compounds towards inhibition of toxoplasmosis utilizing computed molecular descriptors

Growing attention has been focussed towards a considerable amount of experimental and theoretical study of anti toxoplasmosis compounds having inhibitory activities against toxoplasmosis. Toxoplasmosis is a dangerous disease in both urban as well as rural areas. It is caused by Toxoplasma gondii. The life cycle involves feline species such as both domestic and wild cats, and other felids such as lions, etc. There are various targets for developing anti toxoplasmosis agents. One of the most promising targets is dihydrofolate reductase (DHFR). 1,3,5-Triazine compounds have been reported to inhibit the T. gondii. But there is hardly any formulation of quantitative structure-activity relationship (QSAR) involving 1,3,5-triazine inhibitors to date. Therefore, it is our target in the present study to develop QSAR models based on the computed theoretical molecular descriptors to scale the essential features responsible for the DHFR inhibition. These screened features of the selected compounds will help to design the potent congeneric series.

Prediction of agonist, partial agonist and full antagonist of H. pylori TlpB utilizing molecular docking

Helicobacter pylori infections are one of the major issues that produce gastric and duodenal ulcers due to chronic gastritis. Deforestation and global warming may cause ecological imbalance followed by climatic change due to enhanced temperature. This may contribute to abdominal discomfort and gastritis specifically in case of in taking a lot of non-vegetables, fast and junk foods, oily and spicy foods. H. pylori, which is asymptomatic for almost 80% of people’s gastrointestinal tract (G.I.T.), may be stimulated due to chronic gastritis. It has been associated with colorectal polyps and cancer, if not treated well. Therefore, attention has been paid to predict some urea compounds as H. pylori antagonists utilizing structure-based molecular docking. Earlier reports of such work do not exis

In situ recombination junction between p-Si and TiO2 enables high-efficiency monolithic perovskite/Si tandem cells

Increasing the power conversion efficiency of silicon (Si) photovoltaics is a key enabler for continued reductions in the cost of solar electricity. Here, we describe a two-terminal perovskite/Si tandem design that increases the Si cell’s output in the simplest possible manner: by placing a perovskite cell directly on top of the Si bottom cell. The advantageous omission of a conventional interlayer eliminates both optical losses and processing steps and is enabled by the low contact resistivity attainable between n-type TiO2 and Si, established here using atomic layer deposition. We fabricated proof-of-concept perovskite/Si tandems on both homojunction and passivating contact heterojunction Si cells to demonstrate the broad applicability of the interlayer-free concept. Stabilized efficiencies of 22.9 and 24.1% were obtained for the homojunction and passivating contact heterojunction tandems, respectively, which could be readily improved by reducing optical losses elsewhere in the device. This work highlights the potential of emerging perovskite photovoltaics to enable low-cost, high-efficiency tandem devices through straightforward integration with commercially relevant Si solar cells

In Silico Design of Potent EGFR Kinase Inhibitors using Combinatorial Libraries

This paper is an attempt to design 4-anilinoquinazoline compounds having promising anticancer activities against epidermal growth factor (EGFR) kinase inhibition, using virtual combinatorial library approach. Partial least squares method has been applied for the development of a quantitative structure–activity relationship (QSAR) model based on training and test set approaches. The partial least squares model showed some interesting results in terms of internal and external predictability against EGFR kinase inhibition for such type of anilinoquinazoline derivatives. In virtual screening study, out of 4860 compounds in chemical library, 158 compounds were screened and finally, 10 compounds were selected as promising EGFR kinase inhibitors based on their predicted activities from the QSAR model. These derivatives were subjected to molecular docking study to investigate the mode of binding with the EGFR kinase, and the two compounds (ID 3639 and 3399) showing similar type of docking score and binding patterns with that of the existing drug molecules like erlotinib were finally reported

QSAR Analysis of BABQ Compounds Via Calculated Molecular Descriptors

We attempted to formulate quantitative structure–activity relationship modeling of 2,5-bis(1-Aziridinyl) 1,4-benzoquinone (BABQ) compounds according to calculated molecular descriptors. Various molecular descriptors such as physicochemical, constitutional, geometrical, electrostatic, and topological indices of such compounds have been calculated and QSAR models have been developed considering in vitro and in vivo biological activities. To establish a relationship between activity and structural descriptors of BABQ compounds, it is essential to develop a regression or an input– output model. Because the number of molecular descriptors greatly exceeds the number of observations, conventional regression methodologies are not useful in such studies. Hence, we developed QSAR models based on a large set of theoretical molecular descriptors using ridge regression methodology, which overcomes this limitation and also because the independent variables are highly intercorrelated. Finally, we applied the model for prediction of a promising new BABQ compound expected to be highly active, and it is seen that our model is in good agreement with the hypothesis in terms of in vitro and in vivo activities

Optimization and Quest of HPMC loaded Stavudine Controlled Release Dosage Development by Central Composite Design utilizing Reduced Factorial Screening Technique

The current research focused on screening and finding the significant independent variables in stavudine loaded tablet, followed by optimizing the best formulation using central composite design. The objective of the study to develop stavudine loaded controlled release tablet utilizing reduced factorial design, followed by optimization technique as well as characterization of prepared tablets. Preliminary trial batches were prepared using different grades of hydroxypropyl methylcellulose. The resolution-IV reduced factorial design was selected to screen the significant independent variables in the dosage form design. A total number of eight runs were prepared and responses were recorded. The signified factors identified by half-normal and Pareto chart. The prepared tablets are evaluated for various physiochemical characterizations. Three dependent responses such as hardness, dissolution at 6 hour and 12 hours are considered in optimization process. Later on, drug-polymer interaction study was carried out. The principal of the study design based on finding the best formulation with prefixed set parameter values utilizing the concept of screening technique. It observed that HPMC K15M (57.18 %), HPMC K100 (66.32 %) and PVP K30 (7.97 %) as best composition in a formulation batch would fulfill the predetermined parameter with specific values