A5046645647- Computational Drug Discovery Methods
- SARS-CoV-2 and COVID-19 Research
- Synthesis and biological activity
- Diverse Scientific Research Studies
- Metal complexes synthesis and properties
- COVID-19 Clinical Research Studies
- Free Radicals and Antioxidants
- Synthesis and Characterization of Heterocyclic Compounds
- Antibiotic Resistance in Bacteria
- Fullerene Chemistry and Applications
- Cancer therapeutics and mechanisms
- Enzyme function and inhibition
- Nutrition and Health in Aging
- Kidney Stones and Urolithiasis Treatments
- Tuberculosis Research and Epidemiology
- Muscle and Compartmental Disorders
- Medication Adherence and Compliance
- Energetic Materials and Combustion
- Quinazolinone synthesis and applications
- Advanced Drug Delivery Systems
- Pancreatitis Pathology and Treatment
- Phenothiazines and Benzothiazines Synthesis and Activities
- Traumatic Ocular and Foreign Body Injuries
- Fungal Infections and Studies
- Long-Term Effects of COVID-19
All India Institute of Medical Sciences Rishikesh
2019-2024
Post Graduate Institute of Medical Education and Research
2024
King George's Medical University
2024
ESIC Hospital
2024
All India Institute of Medical Sciences
1981-2023
Nepal Agricultural Research Council
2023
Institute of Agriculture and Animal Science
2023
All India Institute of Medical Sciences Raipur
2021
All India Institute of Medical Sciences Bhopal
2021
Bangabandhu Sheikh Mujib Medical University
2021
Currently, there is no specific treatment to cure COVID-19. Many medicinal plants have antiviral, antioxidant, antibacterial, antifungal, anticancer, wound healing etc. Therefore, the aim of current study was screen for potent inhibitors N-terminal domain (NTD) nucleocapsid phosphoprotein SARS-CoV-2. The structure NTD RNA binding SARS coronavirus 2 retrieved from Protein Data Bank (PDB 6VYO) and structures 100 different phytocompounds were Pubchem. receptor protein ligands prepared using...
The coronavirus disease-2019 caused by a novel SARS CoV-2 virus has emerged as global threat. Still, no drugs are available for its treatment. main protease is the most conserved structure responsible posttranslational processing of non-structural polyproteins this virus. Therefore, it can be potential target drug discovery against CoV-2. Twenty-one thousand two hundred and seven chemical compounds used sequential virtual screening studies including (Life Chemical database) antiviral (Asinex...
The emergence of the coronavirus disease-2019 pandemic has led to an outbreak in world. SARS-CoV-2 is seventh and latest family with unique exonucleases for repairing any mismatches newly transcribed genetic material. Therefore, drugs novel additional mechanisms are required simultaneously target eliminate virus. Thus, a deciphered N protein taken as that belongs SARS-CoV-2. They play vital role RNA transcription, viral replication new virion formation. This study used virtual screening,...
Since the beginning of coronavirus 19 (COVID-19) pandemic in late 2019, severe acute respiratory syndrome 2 (SARS-CoV-2) has been evolving through acquisition genomic mutations, leading to emergence multiple variants concern (VOCs) and interest (VOIs). Currently, four VOCs (Alpha, Beta, Delta, Gamma) seven VOIs (Epsilon, Zeta, Eta, Theta, Iota, Kappa, Lambda) SARS-CoV-2 have identified worldwide circulation. Here, we investigated interactions receptor-binding domain (RBD) five with human...
Abstract Currently, there is no specific treatment to cure COVID-19. Many medicinal plants have antiviral, antioxidant, antibacterial, antifungal, anticancer, wound healing etc. Therefore, the aim of current study was screen for potent inhibitors N-terminal domain (NTD) nucleocapsid phosphoprotein SARS-CoV-2. The structure NTD RNA binding SARS coronavirus 2 retrieved from Protein Data Bank (PDB 6VYO)and structures 100 different phytocompoundswere Pubchem. receptor protein and ligands were...
At present world is lurching under the spread of new SARS-CoV-2 infection. The treatment still elusive despite relentless effort by scientists against various viral structures. Whereas 3-Chymotrypsin-like proteases cleave polyproteins and structural proteins help in replication. same time, non-structural stimulate mRNA cap methylation to evade immune response. study aims identify novel dual inhibitor compounds with potential hits simultaneously any these three targets, including 3C-like...
Anthracenes are aromatic compounds with flexible structure and reactivity which of great interest to theoretical experimental chemists. Theoretical investigations 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (Mitoxantrone) (DDEA) based on density functional theory, molecular dynamics adsorption fullerene reported in the present research. The suitable situation for (C60) is cyclohex-2-ene-1,4-dione ring DDEA. Selected quantum-molecular descriptors have been...
Theoretical analyses of two phenothiazine derivatives, 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile (CYM) and 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol (PAZ) are reported using density functional theory (DFT) molecular dynamics (MD) simulations. Spectroscopic studies, different electronic chemical parameters predicted. Red yellow in electrostatic potential plot is rings oxygen atom PAZ C≡N CYM sensitive to nucleophilic attacks. The blue hydrogen...
The proteasome subunit β5 (PSMβ5) is a chief target of inhibitors (PIs) for treatment multiple myeloma (MM). relevance PSMβ5 mutations and their functional impact on the development resistance to PIs have been demonstrated recently. Therefore, this present study deals with an in-depth E-pharmacophore based screening repurposing FDA-approved drugs that could MM. Our molecular docking-based investigation revealed risedronate zoledronate as potential alternative therapeutic molecules targeting...