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Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of some thiazolinones targeting influenza neuraminidase
The genetic mutability of the influenza virus leads to the existence of drug-resistant strains
which is dangerous, particularly with the lingering coronavirus disease (COVID-19). This …
which is dangerous, particularly with the lingering coronavirus disease (COVID-19). This …
Molecular modelling studies of substituted indole derivatives as novel influenza a virus inhibitors
The emergence of drug-resistant strains motivate researchers to find new innovative anti-IAV
candidates with a different mode of action. In this work, molecular modelling strategies, such …
candidates with a different mode of action. In this work, molecular modelling strategies, such …
2D-QSAR, docking, molecular dynamics simulations with the MM/GBSA approaches against graves' disease and PTPN22
Graves' disease (GD) is an autoimmune condition that frequently causes hyperthyroidism
and thyrotoxicosis. Protein tyrosine phosphatase, non-receptor type 22 (lymphoid) isoform 1 …
and thyrotoxicosis. Protein tyrosine phosphatase, non-receptor type 22 (lymphoid) isoform 1 …
Synthesis, spectral, antibacterial and QSAR studies of tin and silicon complexes with Schiff base of amino acids
HL Singh, N Dhingra, S Bhanuka - Journal of Molecular Structure, 2023 - Elsevier
A series of main group metal and metalloid complexes of Sn (IV), Sn (II), and Si (IV) ions with
bidentate Schif bases derived from condensation of animo acids (Tryptophan, Histidine …
bidentate Schif bases derived from condensation of animo acids (Tryptophan, Histidine …
In-silico molecular modelling studies of some camphor imine based compounds as anti-influenza A (H1N1) pdm09 virus agents
The advent of influenza A (H1N1) drug-resistant strains led to the search quest for more
potent inhibitors of the influenza A virus, especially in this devastating COVID-19 pandemic …
potent inhibitors of the influenza A virus, especially in this devastating COVID-19 pandemic …
Unveiling 1, 3-thiazine derivative as a potential neuraminidase inhibitor: molecular docking, molecular dynamics, ADMET and DFT studies
The influenza virus is usually influenced by genetic mutations and reassortment of its
different strains, resulting in drug resistance and pandemics. This necessitates the search …
different strains, resulting in drug resistance and pandemics. This necessitates the search …
Exploring Phytochemical Compounds Against Pseudomonas Aeruginosa Using QSAR, Molecular Dynamics, and Free Energy Landscape
Pseudomonas aeruginosa is a versatile opportunistic bacterium that presents a
considerable risk in medical environments because of its strong adaptability and resistance …
considerable risk in medical environments because of its strong adaptability and resistance …
[HTML][HTML] Design of novel BRC1A target inhibitors: Docking simulation, QSAR modeling, MD simulation and Pharmacokinetics profiling
SH Abdullahi, N Goyal, A Chandra, ZY Ibrahim… - Scientific African, 2025 - Elsevier
Breast cancer is the leading recurrent cancer in female, second in mortality, with 1.3 million
annual cases, demanding effective interventions. In this study, novel benzoylhydrazone …
annual cases, demanding effective interventions. In this study, novel benzoylhydrazone …
3D-QSAR, homology modelling of influenza hemagglutinin receptor (StrainA/WS/1933), molecular dynamics, DFT, and ADMET studies for newly designed inhibitors
Influenza pandemic cases are related to high morbidity and mortality rates due to the genetic
variability of the influenza strains. This necessitated the need for the search and discovery of …
variability of the influenza strains. This necessitated the need for the search and discovery of …
In Silico Approach for Develo** New Anti-Tuberculosis Drug Candidates: 3D-QSAR, Molecular Docking and ADME Studies of Pretomanid Derivatives
Tuberculosis (TB) is one of the top ten causes of mortality worldwide, necessitating the
discovery of new molecules with potential anti-tuberculosis activity. In this study, Pretomanid …
discovery of new molecules with potential anti-tuberculosis activity. In this study, Pretomanid …