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Bhardwaj, Sakshi
- In silico Prediction of Pyrazoline Derivatives as Antimalarial agents
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Authors
Affiliations
1 College of Pharmaceutical Sc, Dayanand Sagar University, Kumarswamy Layout, Bengaluru – 560078, IN
2 Krupanidhi College of Pharmacy, Carmelaram, Bengaluru - 560035, IN
3 JSS College of Pharmacy, SS Nagar Bannimantap, Mysuru - 570015, IN
4 Acharya and BM Reddy College of Pharmacy, Soldevanahalli, Bengaluru – 560107, IN
1 College of Pharmaceutical Sc, Dayanand Sagar University, Kumarswamy Layout, Bengaluru – 560078, IN
2 Krupanidhi College of Pharmacy, Carmelaram, Bengaluru - 560035, IN
3 JSS College of Pharmacy, SS Nagar Bannimantap, Mysuru - 570015, IN
4 Acharya and BM Reddy College of Pharmacy, Soldevanahalli, Bengaluru – 560107, IN
Source
Asian Journal of Pharmaceutical Research, Vol 12, No 2 (2022), Pagination: 119 - 124Abstract
Malaria is one of the toughest health and development challenges faced by tropical countries. The resistance of malarial parasite to available drugs and currently used chemotherapy made its emergence for development of new drugs. Pyrazoline derivatives have shown good antimalarial activity. In present work, our objective is to explore pyrazoline derivatives with in silico methods for their antimalarial activity. A five-point pharmacophore was developed using 80 molecules having logIC50 ranging from 10.39 to 6.72. The pharmacophore yielded a statistically significant 3D-QSAR model with a high correlation coefficient R2= 0.806772, cross validation coefficient Q2= 0.7154 at four component PLS factor. To evaluate the effectiveness of docking protocol, we have selected crystallographic bound compound to validate our docking procedure. Protein selected for our studies with PDB id is 2BMA having resolution 2.7 Å. Further similar orientations were observed between the superpositions of 80 compounds after pharmacophore and 3D-QSAR poses, pharmacophore and XP docking poses, 3D-QSAR and XP docking poses. These present studies will provide insight in designing novel molecules with better antimalarial activity. Results explained that two aromatic rings and two hydrophobic groups are important for the antimalarial activity. The docking studies of all selected inhibitors in the active site of 2BMA showed crucial hydrogen bond interactions with HIS95, SER97, GLN323, ARG93, ALA321, ALA346, ILE166, ILE102 and PRO96 amino acid residues.
Keywords
Antimalarial, pyrazoline, In silico, QSAR, pharmacophore
References
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- Synthesis of some Novel Benzimidazole-Oxothiazolidine Derivatives as Anti-Tubercular agents: Conventional Vs Microwave Assisted Approach
Abstract Views :168 |
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Authors
Affiliations
1 College of Pharmaceutical Sciences, Dayananda Sagar University, Kumarswamy Layout, Bengaluru - 560078, IN
2 Krupanidhi College of Pharmacy, Carmelaram Post, Varthur-Hobli Road, Bengaluru- 560035., IN
1 College of Pharmaceutical Sciences, Dayananda Sagar University, Kumarswamy Layout, Bengaluru - 560078, IN
2 Krupanidhi College of Pharmacy, Carmelaram Post, Varthur-Hobli Road, Bengaluru- 560035., IN
Source
Research Journal of Science and Technology, Vol 14, No 4 (2022), Pagination: 199-207Abstract
N-(4-alkyl-4-oxo-1,3-thiazolidin-3-yl)-2-(5-nitro-1H-benzimidazole-1-yl)acetamide derivatives were designed and synthesis. Twelve novel derivatives were synthesized using conventional approach and Microwave-assisted synthesis. Herein we report the comparisonbetween the two approaches in terms of time, solvents used and yield. As evident from the results obtained the green chemistry approach for the synthesis is the more efficient way of synthesis in terms of time and yield. The synthesized compounds were subjected to anti tubercular Alamar Blue Assay. Some of them have shown promising activity.Keywords
Thiazo-benzimidazole, Microwave-assisted synthesis, anti TB, Alamar Blue Assay.References
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- Qsar and Docking Studies of Some Novel Piperine Analogues as Monoamine Oxidase Inhibitors
Abstract Views :67 |
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Authors
Affiliations
1 Krupanidhi College of Pharmacy, 12/1, ChikkaBellandur, Carmelaram Post, Varthur Hobli, Bangalore 560035, Karnataka., IN
2 College of Pharmaceutical Sciences, Dayananda Sagar University, Kumarswamy Layout, Bengaluru-560078, IN
1 Krupanidhi College of Pharmacy, 12/1, ChikkaBellandur, Carmelaram Post, Varthur Hobli, Bangalore 560035, Karnataka., IN
2 College of Pharmaceutical Sciences, Dayananda Sagar University, Kumarswamy Layout, Bengaluru-560078, IN
Source
Asian Journal of Research in Pharmaceutical Sciences, Vol 12, No 02 (2022), Pagination: 115-122Abstract
Piperine is an attractive target from natural sources for designing of novel compounds for many pharmacological activities. In present work, series of MAO inhibitors were taken and QSAR models were generated using MLRA. The best model were validated using test set, they exhibited r2 0.8427 and q2 0.7852 for MOA-B inhibitors; MAO-A inhibitors showed r2 0.7970 and q2 0.6657. Models. The QSAR models were used to design 70 new piperine analogue and docking studies were performed to check their inhibitory activity. Docking studies were performed using AutoDock, with proteins 2BXR and 2VZ2 for MAO-A and MAO-B inhibitory activity respectively. P12 and P11 for 2BXR showed best binding energy of -5.89 kcal/mol. and -6.43 kcal/mol respectively whereas P1078 and P1090 showed binding energy of -5.86 kcal/mol. and -8.56 kcal/mol for 2VZ2 respectively.Keywords
Piperine, MAO-A, MAO- B inhibitors, QSAR, molecular docking, Auto Dock.References
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