Results 121 to 130 of about 31,497 (236)

Identification of potential SARS-CoV-2 main protease inhibitors from Ficus Carica Latex: An in-silico approach

Journal of Advanced Biotechnology and Experimental Therapeutics
SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) is the aetiological agent behind the current pandemic of coronavirus disease 2019 (COVID-19).
Md. Chayan Ali, Anjumana Jannati Nur, Mst. Shanzeda Khatun, Raju Dash, Md Mafizur Rahman, Mohammad Minnatul Karim   +5 more
doaj   +1 more source

Comparative Study of the Antioxidant Mediated Antiaging Properties of Endocarp Extracts From Phoenix dactylifera and Phoenix dactylifera L. via In Silico and In Vitro Analysis

Food Science &Nutrition, Volume 14, Issue 9, September 2026.
This comparative study demonstrates that Phoenix dactylifera possesses higher anti‐aging potential compared to Phoenix dactylifera L., which may be attributed to their higher phenolic and flavonoid contents along with stronger free radical scavenging capacity.
Farheen Asaad, Mazhar Abbas, Waqas Haider, Naveed Munir, Maha Gul Zafar, Muhammad Riaz, Muhammad Arshad, Muhammad Arfan Zaman, Tariq Hussain, Muhammad Adnan Ayub, Hasan Ejaz, Quzi Sharmin Akter   +11 more
wiley   +1 more source

Comprehensive in silico analysis of 5,7-dimethoxycoumarin (citropten): pharmacokinetic, toxicological, and multi-target docking insights for potential neuropharmacological applications

MGM Journal of Medical Sciences
Background: 5,7-Dimethoxycoumarin (citropten) is a naturally occurring coumarin known for its antioxidant and neuroprotective effects. However, its drug-likeness, pharmacokinetic characteristics, toxicity, and interactions with neuropharmacological ...
Vikram P. Jadhav, Pradeep Kumar Mohanty
doaj   +1 more source

Fisetin Attenuates Amyloid‐Beta‐Induced Neurotoxicity in Human Neuroblastoma SH‐SY5Y Cells: Integrating In Silico Target Prediction and In Vitro Validation

Journal of Biochemical and Molecular Toxicology, Volume 40, Issue 9, September 2026.
The in‐silico data showed that fisetin binds stably with the autophagy receptors and synaptic density regulators. Further, in‐vitro data confirmed the restoration of Aβ1‐42 disrupted autophagy by fisetin. Fisetin restored the oxidative stress and ion channels, along with a reduction of AChE activity.
Charu Jaiswal, Ishika Singh, Abhishek Kumar Singh   +2 more
wiley   +1 more source

Novel coumarin chalcone derivatives: synthesis, docking, and antimicrobial evaluation

Journal of Applied Pharmaceutical Research
Background: This study synthesized and evaluated a series of coumarin chalcones for their antimicrobial efficacy against microbial and fungal strains.
Sumita Kumari, Amit Sharma, Sonia Yadav
doaj   +1 more source

MSI: A Mahalanobis‐Based Molecular Similarity Index for High‐Dimensional Embeddings

Molecular Informatics, Volume 45, Issue 9, September 2026.
MSI pairs continuous Mol2Vec embeddings with a covariance‐aware Mahalanobis metric (dM, θM) to overcome the ranking ties and bit‐density bias of Tanimoto fingerprints. Across five reference compounds, MSI resolves more distinct neighbors than ECFP4 + Tanimoto and its geometry tracks HOMO–LUMO gaps in QM9, despite no electronic training.
Roberto Bernal‐Jaquez, Elliot Ridout‐Buhl, Emiliano Montoya, León Alday‐Toledo, Felipe Aparicio   +4 more
wiley   +1 more source

Comprehensive Investigation of Benzimidazolium Derivatives Through Synthesis, Characterization, Cytotoxicity Activity, Immunocytochemistry, and ADME and Toxicity Analyses

ChemistryOpen, Volume 15, Issue 9, September 2026.
Three benzimidazolium derivatives bearing fluoro, chloro, and methoxy substituents are synthesized and evaluated for anticancer activity. Compound 2b shows the highest antiproliferative activity and induces apoptosis through caspase‐3 activation and PARP1 cleavage. In this study, three novel benzimidazolium derivatives (2a–c) bearing 4‐fluoro, 3‐chloro,
Gulay Dilek, Senem Akkoc
wiley   +1 more source

Post-Pandemic Drug Discovery and Development: Facing Present and Future Challenges

Frontiers in Drug Discovery, 2021
Bruno O. Villoutreix
doaj   +1 more source

Integrated In Silico Discovery of Thymoquinone Analogs Targeting the Keap1–Nrf2 Pathway for Amyotrophic Lateral Sclerosis Therapy

ChemistryOpen, Volume 15, Issue 9, September 2026.
Integrated in silico discovery of thymoquinone analogs as potent Keap1 inhibitors for ALS therapy. Using validated QSAR, docking, and 200 ns MD simulations, we identified brain‐penetrant leads (CHEMBL3416163, CHEMBL4636830, and CHEMBL221598) with binding affinities up to fourfold stronger than thymoquinone, offering a targeted strategy to restore redox
Jabir C. Nalicho, Petro E. Mabeyo, Andrew S. Paluch, Lucas Paul   +3 more
wiley   +1 more source

Synthesis of Chalcone‐Sulfonamide Hybrids as Antibacterial, Antioxidant, and Anti‐Inflammatory Agents With Comprehensive In Silico and ADMET Profiling

ChemistryOpen, Volume 15, Issue 9, September 2026.
Eight chalcone‐sulfonamide hybrids (12a–h) are synthesized via Claisen–Schmidt condensation and evaluated for antibacterial, antioxidant, and anti‐inflammatory activity. The compounds show potent radical scavenging, strong protein‐denaturation inhibition surpassing diclofenac, and favorable docking against DHPS, myeloperoxidase, COX‐2, and ...
Mlis Belete, Endale Mulugeta, Daniel Rentsch, Muhdin Aliye, Kebede Shenkutie, Yadessa Melaku   +5 more
wiley   +1 more source