Functional and structural characterization of the human indolethylamine N-methyltransferase through fluorometric, thermal and computational docking analyses.

Authors: Ardini, Matteo¹ (AUTHOR) matteo.ardini@univaq.it, Angelucci, Francesco¹ (AUTHOR), Rea, Francesca¹ (AUTHOR), Paluzzi, Luca^1,2 (AUTHOR), Gabriele, Federica¹ (AUTHOR), Palerma, Marta^1,2 (AUTHOR), Di Leandro, Luana¹ (AUTHOR), Ippoliti, Rodolfo¹ (AUTHOR) rodolfo.ippoliti@univaq.it, Pitari, Giuseppina¹ (AUTHOR)

Source: Biology Direct. 4/10/2025, Vol. 20 Issue 1, p1-18. 18p.

Subject Terms: *LIFE sciences, *MOLECULAR docking, *BIOCHEMICAL substrates, *BINDING sites, *CYTOLOGY, *PSILOCYBIN

Synthesis of thiazoloquinolinone derivatives: molecular docking, MD simulation, and pharmacological evaluation as VEGFR-2 inhibitors.

Authors: Amiri, Zeinab¹ (AUTHOR) ZeinabAmiri777@gmail.com, Bayat, Mohammad¹ (AUTHOR) bayat_mo@yahoo.com, Gheidari, Davood² (AUTHOR) davoodgheidari@gmail.com

Source: BMC Chemistry. 4/5/2025, Vol. 19 Issue 1, p1-24. 24p.

Subject Terms: *VASCULAR endothelial growth factors, *MOLECULAR docking, *BINDING energy, *CHEMICAL synthesis, *MOLECULAR dynamics

Ginger extract inhibits c-MET activation and suppresses osteosarcoma in vitro and in vivo.

Authors: Yanzhang, Ruoping^1,2 (AUTHOR), Yan, Mingyang^3,4 (AUTHOR), Yang, Zhaojie^1,2 (AUTHOR), Zhang, Huijun^1,2 (AUTHOR), Yu, Yin^1,2 (AUTHOR), Li, Xiangping² (AUTHOR), Shen, Ruifang² (AUTHOR), Chu, Xiao¹ (AUTHOR), Han, Siyuan¹ (AUTHOR), Zhang, Ziliang¹ (AUTHOR), Teng, Junyan² (AUTHOR), Li, Hao¹ (AUTHOR), Li, Tao⁵ (AUTHOR), Jin, Guoguo^1,3 (AUTHOR) ggjin@hci-cn.org, Guo, Zhiping¹ (AUTHOR) guozhiping@hci-cn.org

Source: Cancer Cell International. 4/4/2025, Vol. 25 Issue 1, p1-16. 16p.

Subject Terms: *MOLECULAR docking, *HEAT shock proteins, *MEDICAL sciences, *MOLECULAR dynamics, *GENE expression

Jorunnamycin A induces apoptosis in pancreatic ductal adenocarcinoma cells, spheroids, and patient-derived organoids by modulating KRAS-mediated survival pathways.

Authors: Khine, Hnin Ei Ei¹ (AUTHOR), Suriya, Utid² (AUTHOR), Rungrotmongkol, Thanyada^3,4 (AUTHOR), Chamni, Supakarn^5,6 (AUTHOR), Lu, Yanxi⁷ (AUTHOR), Bénard, Alan⁷ (AUTHOR), Lan, Bin^7,8 (AUTHOR), Mukhopadhyay, Debabrata⁹ (AUTHOR), Chang, David¹⁰ (AUTHOR), Biankin, Andrew¹¹ (AUTHOR), Schneider-Stock, Regine¹¹ (AUTHOR), Grützmann, Robert⁷ (AUTHOR), Sungthong, Rungroch¹ (AUTHOR), Pilarsky, Christian⁷ (AUTHOR) christian.pilarsky@uk-erlangen.de, Chaotham, Chatchai¹ (AUTHOR) chatchai.c@chula.ac.th

Source: Scientific Reports. 4/3/2025, Vol. 15 Issue 1, p1-19. 19p.

Subject Terms: *RAS proteins, *MOLECULAR docking, *WESTERN immunoblotting, *MEDICAL sciences, *PANCREATIC duct

Tris inhibits a GH1 β-glucosidase by a linear mixed inhibition mechanism.

Authors: Chagas, Rafael S.¹ (AUTHOR), Marana, Sandro R.¹ (AUTHOR) srmarana@iq.usp.br

Source: PLoS ONE. 3/25/2025, Vol. 20 Issue 3, p1-11. 11p.

Subject Terms: *MOLECULAR docking, *FALL armyworm, *PROTEIN folding, *BIOCHEMICAL substrates, *HYDROXYMETHYL compounds

Targeting HIV-1 conserved regions: An immunoinformatic pathway to vaccine innovation for the Asia.

Authors: Zubair, Akmal¹ (AUTHOR) akmalkhattak1994@gmail.com, Al-Emam, Ahmed² (AUTHOR), Ali, Muhammad¹ (AUTHOR), Hussain, Syeda Maryam³ (AUTHOR), Elmagzoub, Ranya Mohammed⁴ (AUTHOR)

Source: PLoS ONE. 3/21/2025, Vol. 20 Issue 3, p1-36. 36p.

Subject Terms: *AIDS vaccines, *MOLECULAR docking, *DRUG resistance, *VACCINE effectiveness, *MOLECULAR dynamics

Volatile Compositional Profile, Antioxidant Properties, and Molecular Docking of Ethanolic Extracts from Philodendron heleniae.

Authors: Ochoa-Ocampo, Melanie¹ (AUTHOR), Espinosa de los Monteros-Silva, Nina² (AUTHOR), Pastuña-Fasso, Jefferson V.^1,3 (AUTHOR), Sacoto, Juan Diego^1,4 (AUTHOR), Peñuela-Mora, María Cristina^3,5 (AUTHOR), Casanola-Martin, Gerardo^1,4 (AUTHOR), Almeida, José R.^1,2,5 (AUTHOR), Diéguez-Santana, Karel^1,3 (AUTHOR), Mogollón, Noroska G. S.^1,4 (AUTHOR) noroska.salazar@ikiam.edu.ec

Source: Molecules. Mar2025, Vol. 30 Issue 6, p1366. 19p.

Subject Terms: *MOLECULAR docking, *RUMEX, *PHENOLS, *PLANT extracts, *GAS chromatography, *PHYTOCHEMICALS, *TANNINS

Integrating Surface Plasmon Resonance and Docking Analysis for Mechanistic Insights of Tryptase Inhibitors.

Authors: Porta, Alessia¹ (AUTHOR), Manelfi, Candida² (AUTHOR), Talarico, Carmine^2,3 (AUTHOR), Beccari, Andrea Rosario^1,2 (AUTHOR), Brindisi, Margherita^2,3 (AUTHOR), Summa, Vincenzo³ (AUTHOR), Iaconis, Daniela² (AUTHOR) vincenzo.summa@unina.it, Gobbi, Marco¹ (AUTHOR) daniela.iaconis@dompe.com, Beeg, Marten¹ (AUTHOR)

Source: Molecules. Mar2025, Vol. 30 Issue 6, p1338. 13p.

Subject Terms: *SURFACE plasmon resonance, *MOLECULAR docking, *TRYPTASE, *COMPLEX compounds, *MAST cells, *MOLECULAR interactions

Design, Synthesis, and Biological Evaluation of 5,8-Dimethyl Shikonin Oximes as SARS-CoV-2 M pro Inhibitors.

Authors: Cui, Jiahua^1,2 (AUTHOR) cpucjh@sjtu.edu.cn, Xiang, Shouyan^1,2,3 (AUTHOR), Zhang, Qijing^3,4 (AUTHOR), Xiao, Shangqing^1,4 (AUTHOR), Yuan, Gaoyang¹ (AUTHOR), Liu, Chenwu^1,2 (AUTHOR), Li, Shaoshun^3,4 (AUTHOR)

Source: Molecules. Mar2025, Vol. 30 Issue 6, p1321. 21p.

Subject Terms: *SHIKONIN, *MOLECULAR docking, *ANTIVIRAL agents, *NAPHTHALENE, *SARS-CoV-2

Computational analysis of antimicrobial peptides targeting key receptors in infection-related cardiovascular diseases: molecular docking and dynamics insights.

Authors: Dermawan, Doni¹ (AUTHOR), Alotaiq, Nasser² (AUTHOR) naalotaiq@imamu.edu.sa

Source: Scientific Reports. 3/14/2025, Vol. 15 Issue 1, p1-26. 26p.

Subject Terms: *ANTIMICROBIAL peptides, *MOLECULAR docking, *MOLECULAR dynamics, *NLRP3 protein, *MATRIX metalloproteinases

LC-MS analysis and antioxidant, antibacterial, and antidiabetic activity of Jumli Marshi rice from Nepal: An in vitro and in silico investigation to validate their potential as a functional food.

Authors: Yadav, Ram Kishor¹ (AUTHOR), Bhandari, Rekha¹ (AUTHOR), Babu P C, Harish² (AUTHOR), Jha, Prabhat Kumar³ (AUTHOR), Pandey, Bipindra³ (AUTHOR) bipindra.p101@gmail.com, KC, Sindhu¹ (AUTHOR), Upadhaya, Siddha Raj⁴ (AUTHOR), Panta, Sushil¹ (AUTHOR), Shyaula, Sajan Lal⁵ (AUTHOR), Joshi, Khem Raj¹ (AUTHOR)

Source: PLoS ONE. 3/10/2025, Vol. 20 Issue 3, p1-33. 33p.

Subject Terms: *LIQUID chromatography-mass spectrometry, *MOLECULAR docking, *PHENOLIC acids, *FUNCTIONAL foods, *VITAMIN C, *CHLOROGENIC acid

Development of a multi-epitope vaccine against Acinetobacter baumannii: A comprehensive approach to combating antimicrobial resistance.

Authors: Beig, Masoumeh^1,2 (AUTHOR), Sholeh, Mohammad¹ (AUTHOR), Moradkasani, Safoura¹ (AUTHOR), Shahbazi, Behzad³ (AUTHOR), Badmasti, Farzad¹ (AUTHOR) fbadmasti2008@gmail.com

Source: PLoS ONE. 3/10/2025, Vol. 20 Issue 3, p1-26. 26p.

Subject Terms: *MOLECULAR dynamics, *MOLECULAR docking, *DRUG efficacy, *BINDING sites, *ACINETOBACTER baumannii

Spectroscopic and molecular docking studies on binding interactions of camptothecin drugs with bovine serum albumin.

Authors: Wang, Yuhe¹ (AUTHOR), Li, Junfeng¹ (AUTHOR), Li, Xuanda¹ (AUTHOR), Gao, Bingmiao¹ (AUTHOR), Chen, Jiao¹ (AUTHOR) chenj_cpu@163.com, Song, Yun¹ (AUTHOR) songyun@muhn.edu.cn

Source: Scientific Reports. 3/10/2025, Vol. 15 Issue 1, p1-16. 16p.

Subject Terms: *PHYSICAL & theoretical chemistry, *MOLECULAR docking, *SERUM albumin, *CAMPTOTHECIN, *DRUG delivery systems, *MOLECULAR spectroscopy

Identification and validation of palmitoylation-related biomarkers in gestational diabetes mellitus.

Authors: Zhang, Kai¹ (AUTHOR), Shi, Xiaoyang² (AUTHOR), Bian, Rongrong¹ (AUTHOR), Shi, Wei³ (AUTHOR), Yang, Li³ (AUTHOR), Ren, Chenchen³ (AUTHOR) renchenchen1106@126.com

Source: Scientific Reports. 3/7/2025, Vol. 15 Issue 1, p1-17. 17p.

Subject Terms: *MOLECULAR docking, *PALMITOYLATION, *BINDING energy, *BIOMARKERS, *MEDICAL screening

GNINA 1.3: the next increment in molecular docking with deep learning.

Authors: McNutt, Andrew T.¹ (AUTHOR), Li, Yanjing² (AUTHOR), Meli, Rocco^3,4 (AUTHOR), Aggarwal, Rishal¹ (AUTHOR), Koes, David Ryan¹ (AUTHOR) dkoes@pitt.edu

Source: Journal of Cheminformatics. 3/2/2025, Vol. 17 Issue 1, p1-8. 8p.

Subject Terms: *COMPUTER-assisted drug design, *MOLECULAR docking, *ARTIFICIAL intelligence, *HIGH throughput screening (Drug development), *DRUG design

Computational Approaches to Predict Hepatitis B Virus Capsid Protein Mutations That Confer Resistance to Capsid Assembly Modulators.

Authors: Tolufashe, Gideon¹ (AUTHOR), Viswanathan, Usha¹ (AUTHOR), Kulp, John¹ (AUTHOR), Guo, Ju-Tao¹ (AUTHOR) ju-tao.guo@bblumberg.org

Source: Viruses (1999-4915). Mar2025, Vol. 17 Issue 3, p332. 18p.

Subject Terms: *MOLECULAR docking, *MOLECULAR dynamics, *PROTEIN structure, *VIRAL proteins, *ANTIVIRAL agents, *HEPATITIS B virus

Marine Origin vs. Synthesized Compounds: In Silico Screening for a Potential Drug Against SARS-CoV-2.

Authors: Osmanović, Amar¹ (AUTHOR), Salihović, Mirsada^1,2 (AUTHOR) mirsada.salihovic@ffsa.unsa.ba, Veljović, Elma¹ (AUTHOR), Hindija, Lamija^1,2 (AUTHOR), Pazalja, Mirha¹ (AUTHOR), Malenica, Maja¹ (AUTHOR), Selmanagić, Aida² (AUTHOR), Špirtović-Halilović, Selma¹ (AUTHOR)

Source: Scientia Pharmaceutica. Mar2025, Vol. 93 Issue 1, p2. 21p.

Subject Terms: *CHEMICAL synthesis, *MOLECULAR docking, *ANTIVIRAL agents, *ORAL medication, *ENZYME inhibitors, *MARINE natural products

Innovative Design, Synthesis, and In Silico Evaluation of Bis-Ureido Substituted Antipyrine Derivatives: Molecular Modeling and ADME Insights.

Authors: AKOCAK, Süleyman¹ sakocak@adiyaman.edu.tr

Source: Journal of the Institute of Science & Technology / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi. Mar2025, Vol. 15 Issue 1, p264-278. 15p.

Subject Terms: *MOLECULAR structure, *MOLECULAR docking, *DRUG discovery, *CHEMICAL synthesis, *PROTEIN structure, *PROTEIN-ligand interactions

Discovering New Tyrosinase Inhibitors by Using In Silico Modelling, Molecular Docking, and Molecular Dynamics.

Authors: OréMaldonado, Kevin A.¹ (AUTHOR), Cuesta, Sebastián A.^2,3 (AUTHOR), Mora, José R.^2,3 (AUTHOR) jpazr@unmsm.edu.pe, Loroño, Marcos A.^1,4 (AUTHOR), Paz, José L.^1,4 (AUTHOR)

Source: Pharmaceuticals (14248247). Mar2025, Vol. 18 Issue 3, p418. 20p.

Subject Terms: *MACHINE learning, *MOLECULAR docking, *PHENOL oxidase, *DATABASES, *NATURAL products

Synthesis, Molecular Simulation, DFT, and Kinetic Study of Imidazotriazole-Based Thiazolidinone as Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase Enzymes.

Authors: Khowdiary, Manal M.¹ (AUTHOR), Khan, Shoaib² (AUTHOR) shoaibkhanswati@gmail.com, Iqbal, Tayyiaba^2,3 (AUTHOR), Rehman, Wajid^3,4 (AUTHOR), Khan, Muhammad Bilal^2,5 (AUTHOR), Rehman, Mujaddad Ur^1,4 (AUTHOR), Fiaz, Zanib² (AUTHOR), Hakimullah^3,5 (AUTHOR)

Source: Pharmaceuticals (14248247). Mar2025, Vol. 18 Issue 3, p415. 23p.

Subject Terms: *ALZHEIMER'S disease, *MOLECULAR docking, *PHARMACOPHORE, *PROTEIN structure, *ACETYLCHOLINESTERASE inhibitors