Abstract: In-silico study was used to design drug candidates against the urease enzyme that was found to cause many pathological disorders in humans and in animals. Studies on a designed library have previously been carried out with 1,2-diphenyl-1H-benzimidazole derivatives. ADMET studies have also been performed using the Swiss ADME web tool to verify the pharmacological similarity of designed compounds. Hence, the present investigation studies will provide a new vision for the discovery of potent agents against H. pylori and urease associated diseases.
Abstract: A series of novel 1,3,4-oxadiazole derivatives were synthesized under microwave irradiation and evaluated for antimalarial activity. Malaria is a major global public health problem, and the alarming spread of drug resistance and limited number of effective drugs now available underline how important it is to discover new antimalarial compounds. In South East Asia alone, 100 million malaria cases occur every year and 70% of these are reported from India (WHO 2004). The use of chloroquine (CQ) to prevent and treat falciparum malaria has led to the wide-spread appearance of CQ-resistant strains of Plasmodium falciparum throughout the affected regions. By performing antimalarial activity among the compounds tested 3a, 3d and 3e exhibited good antimalarial activity. The resistance has at the same time increasingly extended to other available antimalarial drugs. The increasing global spread of drug resistance to most of the available and affordable antimalarial drugs is a major concern and requires innovative strategies to combat the disease. There is an urgent need for new chemotherapeutic compounds, which are easy to administer and store, and which are of low cost.
Abstract: A New series of pyrazole acrylic acid based oxadiazole and amide derivatives were synthesized by microwave irradiation characterized by different spectral studies. Molecular docking studies against Structure of PanDDA analysis group deposition-Crystal Structure of COVID-19 main protease in complex with Z219104216 (PDB code- 5R82) and also the activities are compared with FDA-approved few human trial drugs such as hydroxychloroquine. To identify the hypothetical binding motif of the title compounds using VLifeMDS software by in-silico (molecular docking studies). These findings showed that the binding energy in all active compounds ranged from -28.39 to -79.53 kcal/mol. If compared to the standard -76.54 kcal/mol). Compound code 1d and 1f were found to be potent with a docking score of -79.53and -79.53 respectively.
Abstract: The prediction of ADMET properties is critical in the drug development process because they account for approximately 60% of all drug failures in clinical trials. Whereas in the past, ADME methods were used at the end of the drug development process, it is now being used in the early stages of drug development to remove molecules with bad ADME properties from the pipeline and save money on R & D costs. Many drug targets have been identified in fighting against different types of cancer. Inhibition of cell cycle is strategy used in anti-cancer research. Cyclin-dependent kinases have been identified as potential drug targets. The aim is to find a molecule that inhibits CDK, a protein that controls cell cycle progression. Many drug molecules fail during clinical trials, and ADME analysis is one of the most important steps in the process. These molecules were tested for ADME properties such as blood brain barrier, GI absorption, aqueous solubility, and skin permeability. The aim of various in-silico methods is to predict ADME from molecular structure. SwissADME is a tool that focuses on a particular property, and it is one of the most useful computational methods for determining pharmacokinetic properties of small molecules. ADME screening was carried out to know efficacy of molecules before proceeding to in-vivo or in-vitro assays.
Abstract: Bicyclic heterocycles with a position nitrogen atom are found in many biologically active compounds. [1,2-a] imidazo pharmacologically active compounds with pyrimidine structural moieties include benzodiazepine receptor agonists, anti-inflammatory agents, gastric acid secretion inhibitors, calcium channel blockers, and antibacterials. In previous research imidazo [1,2-a]pyrimidine derivatives with help of docking study and pharmacological activity was found to be antiepileptic activity in present student study we tried to explore its ADME prediction. SwissADME is tool focus on specific property and it is most relevant computational methods provides pharmacokinetics properties of small molecules. A various in-silico methods share the aim of ADME prediction from molecular structure. The ADME properties including blood brain barrier, GI absorption, aqueous solubility and skin permeability were evaluated for these molecules. ADME screening was carried out to know efficacy of molecules before proceeding to in-vivo or in-vitro assays.
