Protein tyrosine kinase (p56 lck ) is known for its role in T cells, in which deficiency of Lck is shown to impair cell activation via T-cell antigen receptor. Benzothiazoles have been reported to be the molecules of interest, with potent anticancer activity and they act by binding to ATP binding site of protein kinases. ATP binding site of protein kinases provided an extensive opportunity to design newer analogs. With this background, we report an attempt to discern the structural and physicochemical requirements for inhibition of p56 lck . QSAR studies were performed on a set of 45 analogs of benzothiazoles using Molecular Operating Environment (MOE) software. The models developed gave good predictive correlation coefficient (r 2 pred ) of 0.765. A training set of 35 compounds was developed with correlation coefficient (r 2 ) of 0.983 and a significant cross validated correlation coefficient (q 2 ) of 0.723. Various sets of descriptors to meet the orthogonality of model to ensure that each descriptor is encoding different properties from others were used. Subdivided surface area, water accessible surface area, partial charge and adjacency and distance matrix were the major contributing descriptors. Leave one out and $ Z-score values were used to optimize the model. The model developed to predict the structural features of benzothiazole, revealed useful information about the structural features required for the molecules to inhibit p56 lck . Major contributing descriptors were subdivided surface area, partial charges and water accessible surface area.
: A series of new heteroaryl thiazolidine-4-one derivatives were designed and subjected to in-silico prioritization using various virtual screening strategies. Two series of thiazolidinone derivatives were synthesized and screened for their in-vitro antitubercular, anticancer, antileishmanial and antibacterial (Staphylococcus aureus; Streptococcus pneumonia; Escherichia coli; Pseudomonas aeruginosa) activities. The compounds with electronegative substitutions exhibited positive antitubercular activity, the derivatives possessing a methyl substitution exhibited good inhibitory response against breast cancer cell line MCF-7 while the compounds possessing a hydrogen bond acceptor site like hydroxyl and methoxy substitution in their structures exhibited good in-vitro antileishmanial activity. Some compounds exhibited potent activity against gram positive bacteria Pseudomonas aeruginosa as compared to the standards. Altogether, the designed compounds exhibited good in-vitro anti-infective potential which was in good agreement with the in-silico predictions and they can be developed as important lead molecules for anti-infective and chemotherapeutic drug research.
A proper management of resources is very important when they are on public cloud to ensure security, cost optimization etc. Monitoring resources and sending notification to admin or authorized person for all monitored activities helps the corporate institute/organization who is using public cloud like AWS to manage the resources properly, as AWS in an organization is used by different users though they have roles associated with them but they can do any mistake which costs for an organization. Automated notifications can help on this issue when resources are monitored and notified to admin/authenticated person and they can take appropriate actions. This paper focuses on how to make an environment and hardware setup of instance in AWS using AMIs, user data and Terraform, securing and managing S3 from unwanted objects and automated deletion of unwanted resources. It is also important for an organization to verify that developers, tester etc. are working according to their provided environment standard so that they can guarantee that there is not be any problem after or during project development or delivery so, in context of that AMIs can be created and EC2 monitored for AMI.
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