A5067369670- Computational Drug Discovery Methods
- Cancer therapeutics and mechanisms
- Synthesis and biological activity
- DNA and Nucleic Acid Chemistry
- Cholinesterase and Neurodegenerative Diseases
- Genetics, Bioinformatics, and Biomedical Research
- Multicomponent Synthesis of Heterocycles
- Bioinformatics and Genomic Networks
- Adenosine and Purinergic Signaling
- COVID-19 Clinical Research Studies
- Synthesis and Biological Evaluation
- SARS-CoV-2 and COVID-19 Research
Indian Institute of Technology Roorkee
2018-2024
Abstract Alzheimer’s disease (AD) is a multifaceted neurodegenerative condition. The pathogenesis of AD highly intricate and the apparent in aged population ~ 50–70 years old. Even after > 100 research, root origin its unclear, complex multifaceted. Herein, we have designed synthesized 9 novel molecules with three different heterocyclic scaffolds namely pyrrolidone-2-one, quinoline & indoline-2-one to imitate explore chemical space around donepezil. were evaluated for their potential...
Abstract DNA gyrase brings negative supercoils into and loosens up certain positive that collect during replication transcription is a notable antibacterial target. To fight against the menace of antibiotic-resistant bacterial infections, we have employed various computational tools like high throughput virtual screening (HTVS), standard precision (SP) docking, extra (XP) molecular dynamics (MD) simulation studies to identify some potential inhibitors. A focused library 5968 anti-bacterial...
Inhibition of acetylcholinesterase (AChE) has been widely explored to develop novel molecules for management Alzheimer's disease. In past research finding reported molecule 3-(4-(4-fluorobenzoyl)piperidin-1-yl)-1-(4-methoxybenzyl)pyrrolidin-2-one displayed a spectrum anti-Alzheimer's properties herein, we report library 18 that were rationally designed and synthesized employing known literature mimic explore the chemical space around lead compound 6e donepezil. All compounds docked in...
1,8-Naphthyridine scaffold is a nitrogen-containing heterocyclic compound known for its versatile biological activities. The structure-activity relationship (SAR) has shown that modification at the 3rd position of nucleus with various secondary amines enhances binding efficiency and potency towards Adenosine receptor (A2A type). In this paper, we have reported some newly synthesized derivatives 1,8- Naphthyridine, prepared compounds were assessed their potential to constrain A2A receptors...
Abstract DNA gyrase brings negative supercoils into and loosens up certain positive that collect during replication transcription is a notable antibacterial target. To fight against the menace of antibiotic-resistant bacterial infections, we have employed various computational tools like high throughput virtual screening (HTVS), standard precision (SP), extra (XP), molecular dynamics (MD) simulation studies to identify some potential inhibitors. A focused library 5968 anti-bacterial...