Development of novel aza-stilbenes as a new class of selective MAO-B inhibitors for the treatment of Parkinson’s disease DOI Creative Commons
Damijan Knez, Fen Wang,

Wen-Xiang Duan

et al.

Bioorganic Chemistry, Journal Year: 2024, Volume and Issue: 153, P. 107877 - 107877

Published: Oct. 10, 2024

Parkinson's disease (PD) is a neurodegenerative disorder characterized by progressive loss of nigrostriatal dopaminergic neurons. Inhibitors monoamine oxidase B (MAO-B) have shown promise in alleviating motor symptoms and reducing oxidative stress associated with PD. In this study, we report the novel use an azastilbene-based compound library for screening human (h)MAO-B, followed optimization initial hits to obtain compounds low nanomolar inhibitory potencies (compound 9, IC

Language: Английский

Dual Antimicrobial Activity of HTCC and Its Nanoparticles: A Synergistic Approach for Antibacterial and Antiviral Applications Through Combined In Silico and In Vitro Studies DOI Open Access
Khanyisile Sheer Dhlamini, Cyril Tlou Selepe, Bathabile Ramalapa

et al.

Polymers, Journal Year: 2024, Volume and Issue: 16(21), P. 2999 - 2999

Published: Oct. 25, 2024

N-(2-hydroxyl) propyl-3-trimethyl ammonium chitosan chloride (HTCC), a quaternized derivative, has been shown to exhibit broad spectrum of antimicrobial activity, especially against bacteria and enveloped viruses. Despite this, molecular docking studies showing its atomic-level mechanisms these microorganisms are scarce. Here, for the first time, we employed analyses investigate potential antibacterial activity HTCC Staphylococcus aureus antiviral human immunodeficiency virus 1 (HIV-1). According findings, exhibited promising with high binding affinities; however, it had limited activity. To validate theoretical outcomes, experimental were conducted. Different derivatives synthesized characterized using NMR, XRD, FTIR, DLS. The in vitro assays validated potent efficacy S. aureus, whereas did not show good However, our research also revealed avenue further exploration nanoparticles (NPs), since, thus far, no have conducted NPs HIV-1. nanosized superior performance compared parent polymers, complete (100%) inhibition HIV-1 viral at highest tested concentration (0.33 mg/mL).

Language: Английский

Citations

1
In silico development of potential InhA inhibitors through 3D-QSAR analysis, virtual screening and molecular dynamics DOI
Vaishnav Bhaskar, Sunil Kumar,

Aathira Sujathan Nair

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2023, Volume and Issue: unknown, P. 1 - 23

Published: Dec. 8, 2023

Tuberculosis is one of the most ancient infectious diseases known to mankind predating upper Paleolithic era. In current scenario, treatment drug resistance tuberculosis major challenge as options are limited, less efficient and more toxic. our study we have developed an atom based 3D QSAR model, statistically validated sound with R2 > 0.90 Q2 0.72 using reported direct inhibitors InhA (2018–2022), by enzyme inhibition assay. The model was used screen a library 3958 molecules taken from Binding DB candidates promising predicted activity value (pIC50) 5) were selected for further analyzed screening molecular docking, ADME profiling dynamic simulations. lead molecule, ZINC11536150 exhibited good docking score (glideXP = −11.634 kcal/mol) compared standard triclosan −7.129 kcal/mol through dynamics it observed that 2nv6-complex Mycobacterium (PDB entry: 2NV6) complex remained stable throughout entire simulation time 100 ns.

Language: Английский

Citations

3
Exploring Silybin B as a FOXM1 Inhibitor in Glioblastoma Stem Cells: Molecular Docking, ADMET, and Molecular Dynamics Approaches DOI Open Access
Swati Kumari, Sameer Quazi, Rashi Srivastava

et al.

Published: June 28, 2023

Glioblastoma multiforme (GBM) is a highly heterogeneous brain tumor with limited treatment options and poor prognosis. Cancer stem cells (CSCs) have emerged as critical factor in GBM resistance management, contributing to growth, heterogeneity, immunosuppression. The transcription FOXM1 has been identified key player the progression, spread, therapy of various cancers, including GBM. In this study, researchers conducted structure-based silico screening identify natural compounds that could target DNA-binding domain (DBD) protein. Through molecular docking analyses, Silybin B potential inhibitor FOXM1, exhibiting strong interaction MD simulations were performed validate binding stability FOXM1-Silybin complex. study provides valuable insights into its ability induce senescence cells. These findings contribute development design strategies for inhibitors innovative therapeutic approaches Glioblastoma.

Language: Английский

Citations

2
Inhibition of monoamine oxidases and neuroprotective effects: chalcones vs. chromones DOI

Reshma Susan Ipe,

Jong‐Min Oh, Sunil Kumar

et al.

Molecular Diversity, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 15, 2024

Language: Английский

Citations

0
Development of novel aza-stilbenes as a new class of selective MAO-B inhibitors for the treatment of Parkinson’s disease DOI Creative Commons
Damijan Knez, Fen Wang,

Wen-Xiang Duan

et al.

Bioorganic Chemistry, Journal Year: 2024, Volume and Issue: 153, P. 107877 - 107877

Published: Oct. 10, 2024

Parkinson's disease (PD) is a neurodegenerative disorder characterized by progressive loss of nigrostriatal dopaminergic neurons. Inhibitors monoamine oxidase B (MAO-B) have shown promise in alleviating motor symptoms and reducing oxidative stress associated with PD. In this study, we report the novel use an azastilbene-based compound library for screening human (h)MAO-B, followed optimization initial hits to obtain compounds low nanomolar inhibitory potencies (compound 9, IC

Language: Английский

Citations

0