Results 161 to 170 of about 26,236 (204)

Comparative Structure-Based Analysis of Predicted BZD9L1 Binding Modes Across Human Sirtuins. [PDF]

Int J Mol Sci
Tan YJ, Lee YT, Oon CE, Mancera RL.
europepmc   +1 more source

tris‐Schiff Base Derivatives Containing Flurbiprofen as Potential Tyrosinase Inhibitors: Synthesis, In Vitro Evaluation, Molecular Docking, DFT and Dynamics Simulations

Chemistry &Biodiversity, Volume 23, Issue 10, October 2026.
New tris‐Schiff base derivatives of marketed accessible flurbiprofen were synthesised in better yields through multi‐step reactions. Structures of these compounds were deduced through 13C‐NMR and 1H‐NMR spectroscopic methods and finally screened for their in vitro tyrosinase inhibitory potential.
Aftab Alam, Muhammad Ayaz, Zainab, Majid Khan, Ahmed A. Elhenawy, Najeeb Ur Rehman, Sajjad Ur Rahman, Mumtaz Ali, Ahmed Al‐Harrasi, Manzoor Ahmad   +9 more
wiley   +1 more source

The LiPP Benchmark Set for Modeling Lipid-Protein Complexes: Comparison of Co-Folding and Docking Methods. [PDF]

J Chem Inf Model
Yang LY, Gupta S, Mullininx LN, McShan AC.   +3 more
europepmc   +1 more source

Network Pharmacology and In Vivo Evaluation of Modified Huanglian Wendan Decoction in Polycystic Ovary Syndrome With Insulin Resistance: Association With AGE–RAGE‐Related Signaling

Chemistry &Biodiversity, Volume 23, Issue 10, October 2026.
An integrated network pharmacology, chemical profiling, molecular docking, molecular dynamics, and in vivo strategy shows that Modified Huanglian Wendan Decoction improves reproductive and metabolic abnormalities in a rat model of PCOS with insulin resistance.
Xi Chen, Xing Yang, Xinni Wang, Dan Chou, Chenghong Zheng   +4 more
wiley   +1 more source

SMASH: Screening Molecules Accurately on Small Hardware. Fast, user-friendly, enhanced with a machine learning virtual screening tool. [PDF]

J Mol Model
Suárez-Alonso A, Herrera-Zúñiga LD, Lozano-Espinosa M, Giacoman-Martínez A, Alarcón-Villaseñor EF, Almanza-Pérez JC, Alarcón-Aguilar FJ.   +6 more
europepmc   +1 more source

Exploring the Cosmeceutical Potential of Six Malaysian Indigenous Tropical Fruit Trees: Radical Scavenging, Anti‐Tyrosinase, and Photoprotective Activities Evaluation

Chemistry &Biodiversity, Volume 23, Issue 10, October 2026.
B. macrophylla leaf ethyl acetate fractionated extract exhibits the highest TPC, very strong radical‐scavenging activities, and the highest SPF value of 28.64 ± 0.51. LC‐MS analysis identifies m‐trigallic acid, cis‐coutaric acid, and ellagic acid, which may contribute to its bioactivities. The present work highlights B.
Wei Lee Chong, Zhi Ning Teoh, Nurul Ainanajwa Ramli, Sugumaran Manickam, Siew Huah Lim, Chun Hoe Tan, Kae Shin Sim, Hazwani Mat Saad   +7 more
wiley   +1 more source

Bend and Snap: Computationally Exploring the Helix Bias for Classifying Abl Kinase Allosteric Modulators. [PDF]

J Chem Inf Model
Leite PTTF, Fernandes PO, Martins DM, Almeida RL, Pöhner I, Moraes AH, Kronenberger T, Maltarollo VG.   +7 more
europepmc   +1 more source

Coumarin‐Based Antifungal Leads: Design, Synthesis, Mechanistic Insights, and Synergistic Activity

Chemistry &Biodiversity, Volume 23, Issue 10, October 2026.
A series of novel coumarin derivatives are designed and synthesized as antifungal leads. The optimized compound IVd displays potent activity against plant pathogens, potential multitarget antifungal effects, and synergistic interactions with commercial fungicides, providing a promising strategy for resistance management.
Xiangna Chang, Qiang Du, Xiaoying Ma, Jundi Zhang   +3 more
wiley   +1 more source

LigGen-a GEN-AI based ligand generation approach for de-novo drug design. [PDF]

Sci Rep
Yadav A, Murugan NA.
europepmc   +1 more source

Integrated Experimental, Chemometric, and In Silico Analyses of Larvicidal Supercritical Extracts From Myrtaceae Species Against Aedes aegypti

Chemistry &Biodiversity, Volume 23, Issue 10, October 2026.
The cross‐validated regression tree showed modest predictive performance. Mortality was not significantly associated with the first two PCA axes. Molecular modeling generated testable ligand–target hypotheses. Psidium cattleianum had lower LD50. The larvicidal activity of the crude extracts could not be attributed to individual constituents.
Ubiratan Alegransi Bones, Regiane Chiamente Pessetti, Gilberto Diniz Cozzer, Iuri Raiel Giacomelli, Maike Valentim Buzatto, Walter Antônio Roman Junior, Renan de Souza Rezende, Jacir Dal Magro, Vanessa da Silva Corralo   +8 more
wiley   +1 more source