Works about MOLECULAR structure

Results: 5000

High-Accuracy Polymer Property Detection via Pareto-Optimized SMILES-Based Deep Learning.

Published in:

Polymers (20734360), 2025, v. 17, n. 13, p. 1801, doi. 10.3390/polym17131801

By:

Parvez, Mohammad Anwar;
Mehedi, Ibrahim M.

Publication type:

Article

Enhanced Nonlinear Optical Absorption in Fused-Ring Aromatic Donor–Acceptor–Donor Core Units of Y6 Derivatives.

Published in:

Molecules, 2025, v. 30, n. 13, p. 2748, doi. 10.3390/molecules30132748

By:

Wen, Xingyuan;
Dong, Tianyang;
Wu, Xingzhi;
Xu, Jiabei;
Shi, Xiaofeng;
Song, Yinglin;
Wang, Chunru;
Jiang, Li

Publication type:

Article

Age-Associated Proteomic Changes in Human Spermatozoa.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 13, p. 6099, doi. 10.3390/ijms26136099

By:

Beg, Mohd Amin;
Ismail, Abrar Osama;
Alaiya, Ayodele;
Khan, Firdous Ahmad;
Hamoda, Taha Abo-Almagd Abdel-Meguid;
Sheikh, Ishfaq Ahmad;
Sharma, Priyanka;
Baothman, Omar Mohammed;
Alkhzaim, Ali Hasan;
Shinwari, Zakia;
Abuzinadah, Rinad Fahad;
Mohammed, Arif;
Assiri, Abdullah Mohammed;
Abuzenadah, Adel Mohammad;
Memili, Erdogan;
Feugang, Jean Magloire

Publication type:

Article

Graph Neural Network Determine the Ground State Structures of Boron or Nitride Substitute C 60 Fullerenes.

Published in:

Nanomaterials (2079-4991), 2025, v. 15, n. 13, p. 1012, doi. 10.3390/nano15131012

By:

Sai, Linwei;
Du, Beiran;
Fu, Li;
Akter, Sultana;
Tang, Chunmei;
Zhao, Jijun

Publication type:

Article

The Origin and Mixed-Source Proportion of Natural Gas in the Dixin Area of the Junggar Basin: Geochemical Insights from Molecular and Isotopic Composition.

Published in:

Applied Sciences (2076-3417), 2025, v. 15, n. 13, p. 7130, doi. 10.3390/app15137130

By:

Deng, Sizhe;
Hou, Dujie;
Ma, Wenli

Publication type:

Article

肺腺癌差异表达基因的生物信息学筛选及预后价值分析.

Published in:

Practical Oncology Journal, 2025, v. 39, n. 3, p. 235, doi. 10.11904/j.issn.1002-3070.2025.03.009

By:

姜丽欣;
陈琢

Publication type:

Article

基于生物学先验信息和基因调控网络筛选食管癌诊断及预后标志物.

Published in:

Practical Oncology Journal, 2025, v. 39, n. 3, p. 208, doi. 10.11904/j.issn.1002-3070.2025.03.006

By:

王心雨;
张奇

Publication type:

Article

Evaluation of the antibacterial efficacy of combinations of Garcinia mangostana, Curcuma comosa, and Acanthus ebracteatus for acne vulgaris treatment: in Silico and in vitro validation.

Published in:

BMC Complementary Medicine & Therapies, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12906-025-04997-6

By:

Eawsakul, Komgrit;
Bunluepuech, Kingkan;
Wisessombat, Sueptrakool

Publication type:

Article

Aging-associated alterations in gene regulatory networks associate with risk, prognosis and response to therapy in lung adenocarcinoma.

Published in:

NPJ Aging, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41514-025-00247-8

By:

Saha, Enakshi;
Ben Guebila, Marouen;
Fanfani, Viola;
Shutta, Katherine H.;
DeMeo, Dawn L.;
Quackenbush, John;
Lopes-Ramos, Camila M.

Publication type:

Article

Network Pharmacology-Based Modeling of Phytocompounds in a Traditional Siddha Formulation-Kabasura kudineer with Special Reference to SARS-CoV-2.

Published in:

Indian Journal of Pharmaceutical Education & Research, 2025, v. 59, n. 2, p. 682, doi. 10.5530/ijper.20256024

By:

Gupta, Krishna Kant;
Narasimhan, Yatindrapravanan;
Ravichandran, Shashank;
Pemaiah, Brindha;
Chellappan, Davidraj;
Rao Yennamalli, Ragothaman Madhava;
Sridharan, Sriram

Publication type:

Article

Exploring entropy measures with topological indices on colorectal cancer drugs using curvilinear regression analysis and machine learning approaches.

Published in:

PLoS ONE, 2025, v. 19, n. 7, p. 1, doi. 10.1371/journal.pone.0327369

By:

Fazal, Maria;
Kanwal, Salma;
Raza, Muhammad Taskeen;
Razzaque, Asima

Publication type:

Article

Revealing the Connection Between Electronic Structure and Nonlinear Optical Performance in Anthracene Chalcones.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 8, p. 6715, doi. 10.1007/s11664-025-12060-w

By:

Jamaludin, Siti Hajar Wahida;
Baharudin, Nur Alia Suraya;
Abdullah, Nurul Shahira;
Mahussin, Nurul Wafaa;
Yushaizad, Nurhana Syakirah;
Razak, Ibrahim Abdul;
Zainuri, Dian Alwani

Publication type:

Article

Curcumin‐loaded polycaprolactone nanoparticles prepared by emulsion evaporation stabilized with a pH‐responsive emulsifier.

Published in:

Polymer Engineering & Science, 2025, v. 65, n. 6, p. 3147, doi. 10.1002/pen.27205

By:

Ahmadi, Hanie;
Haddadi‐Asl, Vahid

Publication type:

Article

Exploring the chemical and mechanical properties of functionalized bioactive glass powder‐based experimental pit and fissure sealants.

Published in:

Polymer Composites, 2025, v. 46, n. 8, p. 7516, doi. 10.1002/pc.29446

By:

Al‐Mutairi, Manal;
Al‐Majed, Ibrahim;
Khan, Aftab Ahmed;
Bari, Ahmed;
Javed, Ravish;
Al‐Sadon, Omar

Publication type:

Article

Buyang Huanwu Decoction improves energy metabolism disorders after cerebral ischemia–reperfusion by regulating the SIRT1/AMPK signaling pathway to promote glycolysis and the tricarboxylic acid cycle.

Published in:

Chinese Medicine, 2025, v. 20, n. 1, p. 1, doi. 10.1186/s13020-025-01163-5

By:

Hu, Zhongji;
Deng, Nujiao;
Li, Yanling;
Bai, Yang;
Lan, Xiao;
Xiong, Tingting;
Ding, Huang;
Liu, Xiaodan;
Deng, Changqing

Publication type:

Article

Recent Developments for the Ring Opening of Pyrrolidines and Unstrained Cyclic Amines via C−N Bond Cleavage.

Published in:

European Journal of Organic Chemistry, 2025, v. 28, n. 20, p. 1, doi. 10.1002/ejoc.202401322

By:

Ota, Eisuke;
Yamaguchi, Junichiro

Publication type:

Article

Fluorine‐Containing 6‐Azabicyclo[3.1.1]heptanes: Bicyclic Piperidine Analogs for Drug Discovery.

Published in:

European Journal of Organic Chemistry, 2025, v. 28, n. 17, p. 1, doi. 10.1002/ejoc.202500022

By:

Chernykh, Anton V.;
Liashuk, Oleksandr S.;
Hurieva, Anastasiia M.;
Lesyk, Dmytro;
Holota, Yuliia;
Borysko, Petro;
Shishkina, Svitlana V.;
Volochnyuk, Dmytro M.;
Grygorenko, Oleksandr O.

Publication type:

Article

Heterometallic Coordination Compounds with Amino‐Acid Dithiocarbamate Ligands.

Published in:

European Journal of Inorganic Chemistry, 2025, v. 28, n. 13, p. 1, doi. 10.1002/ejic.202500007

By:

Köhler, Phil

Publication type:

Article

Effects of Molecular Structure Design on the Thermal, Mechanical, and Dielectric Properties of Polyarylene Ether Nitrile for Low‐Dielectric Applications.

Published in:

Journal of Applied Polymer Science, 2025, v. 142, n. 28, p. 1, doi. 10.1002/app.57152

By:

Wu, Jinqi;
Chen, Yani;
Zhang, Ting;
Nie, Ming;
Mo, Chao;
Tong, Lifen;
Liu, Xiaobo;
Liu, Shuning

Publication type:

Article

CRISPRi knockdown of mycobacterial tkt gene potentiates the anti-mycobacterial activity of phyto-compounds from selected medicinal plants.

Published in:

BMC Complementary Medicine & Therapies, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12906-025-04987-8

By:

Matotoka, Mashilo Mash;
Mashabela, Gabriel Tshwahla;
Masoko, Peter

Publication type:

Article

Virtual screening, optimization design, and synthesis analysis of novel benzofuran derivatives as pan-genotypic HCV NS5B polymerase inhibitors using molecular modeling.

Published in:

BMC Chemistry, 2025, v. 19, n. 1, p. 1, doi. 10.1186/s13065-025-01575-2

By:

Han, Di;
Xue, Yiwei;
Zhao, Fang;
Liu, Fengxiang;
Xia, Hongcheng;
Lu, Jiarui;
Wang, Meiting;
Liu, Taigang;
Cui, Shaoli;
Zhao, Junqiang;
Zhao, Zongya;
Gao, Qinghe;
Cui, Wei;
Xu, Yongtao

Publication type:

Article

Efficient mechanochemical synthesis of new fluorinated Schiff bases: a solvent-free, alternative to conventional method with mercury adsorption properties.

Published in:

BMC Chemistry, 2025, v. 19, n. 1, p. 1, doi. 10.1186/s13065-025-01552-9

By:

Baig, Mirza T.;
Sayed, Mariam T.;
Aledamat, Reem;
Hassan, Sumyah;
AlReyashi, Alaa;
Sidiq, Naheed;
Al-Qaradawi, Siham Y.;
Mady, Mohamed F.

Publication type:

Article

INVESTIGATION OF OPTICAL PROPERTIES AND SOLID-STATE STRUCTURE OF THIOPHENE-CONTAINING TRIARYLAMINE DERIVATIVES.

Published in:

Studia Universitatis Babes-Bolyai, Chemia, 2025, v. 70, n. 2, p. 1

By:

BOGOȘEL, Daniel-Florin;
CRIȘAN, Andreea Petronela;
POP, Alexandra;
TEREC, Anamaria;
GROSU, Ion

Publication type:

Article

Artificial Intelligence in Periodontology: The Past, the Present, the Future.

Published in:

Journal of Periodontal Research, 2025, v. 60, n. 5, p. 395, doi. 10.1111/jre.13420

By:

Giannobile, William V.

Publication type:

Article

Unveiling the Therapeutic Potential of Piper chaba Hunter: Computational Approaches Shed Light on Targeting Proteins in Alzheimer's Disease.

Published in:

BioMed Research International, 2025, v. 2025, p. 1, doi. 10.1155/bmri/8892801

By:

Rahi, Md. Sifat;
Rahman, Md. Shahedur;
Meem, Rima Islam;
Shimul, Md. Ebrahim Khalil;
Farnaj, Nahid;
Kabir, Md. Humaun;
Ahmed, Fee Faysal;
Parvez, Md. Anowar Khasru;
Huq, Md. Amdadul;
Kabir, Tabassum;
Harrath, Abdel Halim;
Hasan, Mahadi;
Rahman, Md. Ataur;
Siddique, Muhammad Hussnain

Publication type:

Article

Synthesis, Characterization and Density Functional Theory (DFT) Studies of S-benzyl β-N-(4-NN bis-chloroaminophenyl methylene) dithiocarbazate.

Published in:

Oriental Journal of Chemistry, 2025, v. 41, n. 2, p. 482, doi. 10.13005/ojc/410217

By:

SINGH, RAJEEV;
SHRIVASTAVA, PRASHANT;
BHADAURIYA, MAHENDRA SINGH

Publication type:

Article

Dimeric DNA Aptamers for the Spike Protein of SARS‐CoV‐2 Derived from a Structured Library with Dual Random Domains.

Published in:

Small Methods, 2025, v. 9, n. 6, p. 1, doi. 10.1002/smtd.202401600

By:

Amini, Ryan;
Ma, Jian;
Zhang, Zijie;
Wang, Qing;
Gu, Jimmy;
Soleymani, Leyla;
Li, Yingfu

Publication type:

Article

Turing‐Structured Covalent Organic Framework Membranes for Fast and Precise Peptide Separations.

Published in:

Angewandte Chemie, 2025, v. 137, n. 28, p. 1, doi. 10.1002/ange.202503090

By:

Gao, Bingjie;
Gong, Youxin;
Zhang, Zhe;
Liu, Qinghua;
Yin, Congcong;
Wei, Mingjie;
Wang, Yong

Publication type:

Article

The Effect of Light on Lipid Peroxidation in SMOFlipid Mixtures During Storage, Transportation and Administration.

Published in:

Hospital Pharmacy, 2025, v. 60, n. 4, p. 353, doi. 10.1177/00185787251318281

By:

Phon-in, Neeracha;
Doungngern, Thitima;
Suknuntha, Krit

Publication type:

Article

MADSP: predicting anti-cancer drug synergy through multi-source integration and attention-based representation learning Open Access.

Published in:

Bioinformatics, 2025, v. 41, n. 6, p. 1, doi. 10.1093/bioinformatics/btaf326

By:

Hong, Yuqi;
Zhao, Qichang;
Wang, Jianxin

Publication type:

Article

ColBuilder: flexible structure generation of crosslinked collagen fibrils Open Access.

Published in:

Bioinformatics, 2025, v. 41, n. 6, p. 1, doi. 10.1093/bioinformatics/btaf278

By:

Monego, Debora;
Brosz, Matthias;
Buck, Johanna;
Viliuga, Vsevolod;
Greicius, Paulius;
Jung, Jaewoon;
Stuehn, Torsten;
Schmies, Matthias;
Sugita, Yuji;
Gräter, Frauke

Publication type:

Article

Role of Thiophene-Based Halogenated Non-Fused Ring Containing Acceptor Molecules for Efficient Organic Photovoltaics.

Published in:

Journal of Computational Biophysics & Chemistry, 2026, v. 25, n. 2, p. 213, doi. 10.1142/S2737416525500449

By:

Iqbal, Sawera;
Irshad, Zobia;
Hussain, Riaz;
Darwish, Hany W.;
Ahmed, Mahmood;
Farooq, Umar;
Salman, Muhammad;
Asghar, Amina;
Adnan, Muhammad

Publication type:

Article

Exploring the radiochemistry of PARP inhibitors: a new era in therapy and imaging.

Published in:

EJNMMI Radiopharmacy & Chemistry, 2025, v. 10, n. 1, p. 1, doi. 10.1186/s41181-025-00364-5

By:

Destro, Gianluca;
Rizzo, Rebecca;
Rua, Chiara;
Azimi, Raha Rouhbakhsh;
Morbelli, Silvia

Publication type:

Article

Position‐Specific Substitution in Cellulose Ethers Studied by DNP Enhanced Solid‐State NMR Spectroscopy.

Published in:

Magnetic Resonance in Chemistry, 2025, v. 63, n. 8, p. 560, doi. 10.1002/mrc.5535

By:

Karlsson, Hampus;
Pinon, Arthur C.;
Karlson, Leif;
Wassenius, Helena;
Iselau, Frida;
Schantz, Staffan;
Evenäs, Lars

Publication type:

Article

Bioprospection of indigenous herbal formulations for diabetes care: in vitro, network pharmacology, and molecular dynamics studies.

Published in:

BMC Complementary Medicine & Therapies, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12906-025-04980-1

By:

Ojo, Oluwafemi Adeleke;
Ogunlakin, Akingbolabo Daniel;
Ajayi-Odoko, Omolola Adenike;
Gyebi, Gideon Ampoma;
Ayokunle, Damilare IyinKristi;
Olanrewaju, Adesoji Alani;
Agbeye, Oluwatobi Deborah;
Ogunwale, Emmanuel Tope;
Adeyemi, Oluyomi Stephen

Publication type:

Article

Cleaning validation in pharmaceutical quality control laboratories: a structured protocol for contamination risk mitigation.

Published in:

DARU: Journal of Pharmaceutical Sciences, 2025, v. 33, n. 2, p. 1, doi. 10.1007/s40199-025-00566-x

By:

Moura, Maria J.;
Pereira, André D.;
Santos, Daniel J. F.;
Silva, Ana G.;
Paiva, Carla C. A. D.;
Duarte, Belmiro P. M.

Publication type:

Article

Effect of molecular structure on the thermodynamic behaviour of binary mixture at various temperatures: correlation with the Jouyban–Acree model (2-nitroanisole with 2,6-dimethylcyclohexanone, 2-methylcyclohexanone and cyclohexanone).

Published in:

Physics & Chemistry of Liquids, 2025, v. 63, n. 4, p. 599, doi. 10.1080/00319104.2025.2451136

By:

Sambasiva Rao, K.;
Khaja Muswareen, Sk;
Kalyani, K.;
Ramanjaneyulu, E.;
Manukonda, G.S.

Publication type:

Article

Recent Advances in O-, N- and S- Donor Ligands As Chemosensors for the Detection of Cr(III) and Cr(VI). Ions: A Comprehensive Review (2018-2024).

Published in:

Comments on Inorganic Chemistry, 2025, v. 45, n. 4, p. 283, doi. 10.1080/02603594.2024.2369101

By:

Al-Ahmary, Khairia Mohammed

Publication type:

Article

Atomic scale insight into the adsorption mechanism of aspartic acid on Ti-6Al-4V dental implants: a combination of DFT and AIMD.

Published in:

BMC Oral Health, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12903-025-06397-1

By:

Yang, Yang;
Wang, Jiu-Ning;
Hu, Li-Xia;
Qasim, Qasim;
Liu, Xue-Cheng;
Xu, Wei

Publication type:

Article

Antiproliferative activities of phytochemicals isolated from the leaves of Dolichos kilimandischaricus (Harms) ex Taub. (Fabaceae) on Jurkat and HL-60 leukemic cells.

Published in:

BMC Complementary Medicine & Therapies, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12906-025-04977-w

By:

Sithole, Simbarashe;
Mushonga, Paul;
Heydenreich, Matthias;
Mawere, Cephas;
Mukanganyama, Stanley

Publication type:

Article

PLGA-based herb Toosendanin delivery system for efficient therapy of oral squamous cell carcinoma.

Published in:

BMC Complementary Medicine & Therapies, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12906-025-04957-0

By:

Chen, Lingling;
Feng, Cheng;
Shi, Zhenyu;
Wang, Jianzhe;
Wang, Tao;
Wang, Yibing;
Lin, Lisong;
Wu, Ye

Publication type:

Article

Harnessing animal model and computational experiments to discover antidiabetic compounds in Ficus racemosa.

Published in:

BMC Complementary Medicine & Therapies, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12906-025-04845-7

By:

Hossain, Mohammad Uzzal;
Rahman, A. B. Z. Naimur;
Hossain, Md. Shahadat;
Dey, Shajib;
Chowdhury, Zeshan Mahmud;
Bhattacharjee, Arittra;
Ahammad, Ishtiaque;
Hasan, Mohammad Kamrul;
Ahmed, Istiak;
Hosen, Md. Billal;
Das, Keshob Chandra;
Keya, Chaman Ara;
Salimullah, Md.

Publication type:

Article

Pseudo Four-Component Cyclocondensation of N-Alkylpiperidin-4-ones, Malononitrile, and Acetone.

Published in:

Russian Journal of General Chemistry, 2025, v. 95, n. 6, p. 1569, doi. 10.1134/S1070363225602303

By:

Krivokolysko, S. G.;
Dotsenko, V. V.;
Aksenov, N. A.;
Aksenova, I. V.

Publication type:

Article

In-silico 3D molecular editing through physics-informed and preference-aligned generative foundation models.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-61323-x

By:

Lin, Xiaohan;
Xia, Yijie;
Li, Yanheng;
Huang, Yu-Peng;
Liu, Shuo;
Zhang, Jun;
Gao, Yi Qin

Publication type:

Article

Facilitating carrier kinetics in ultrathin porous carbon nitride through shear-repair strategy for peroxymonosulfate-assisted water purification.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-61185-3

By:

Liu, Hao;
Yang, Bin;
Liao, Guangfu;
Huang, Baoyu;
Li, Jun;
Rodriguez, Raul D.;
Jia, Xin

Publication type:

Article

Multiphase reactions of organic peroxides and nitrite as a source of atmospheric organic nitrates.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-60696-3

By:

Yang, Yu;
Huang, Liubin;
Zhao, Min;
Wu, Yan;
Xu, Yihang;
Li, Qinyi;
Wang, Wenxing;
Xue, Likun

Publication type:

Article

Conformational dynamics and membrane insertion mechanism of B4GALNT1 in ganglioside synthesis.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-60593-9

By:

Welland, Jack W. J.;
Barrow, Henry G.;
Stansfeld, Phillip J.;
Deane, Janet E.

Publication type:

Article

Multi-omics and network pharmacology reveal Huayu-Tongbi decoction reduced arthritis-related bone erosion.

Published in:

Chinese Medicine, 2025, v. 20, p. 1, doi. 10.1186/s13020-025-01159-1

By:

Chen, Bozhen;
Yang, Lu;
Wang, Houchun;
Yu, Peng;
Ma, Mengyang;
Chen, Meiqi;
Zhou, Yingyan;
Wu, Jiaqi;
Liang, Huasheng;
Wang, Maojie;
Huang, Runyue;
He, Yiting;
Huang, Qingchun;
He, Xiaohong

Publication type:

Article

Hederasaponin C ameliorates chronic obstructive pulmonary disease pathogenesis by targeting TLR4 to inhibit NF-κB/MAPK signaling pathways.

Published in:

Chinese Medicine, 2025, v. 20, p. 1, doi. 10.1186/s13020-025-01155-5

By:

Ning, Yujie;
Huang, Liting;
Wang, Qin-Qin;
Liu, Lina;
Ni, Xinghua;
Xie, Xiaoyun;
Liu, Jingyu;
Su, Qian;
Yang, Shilin;
Yuan, Renyikun;
Gao, Hongwei

Publication type:

Article

Natural phytochemical-based strategies for antibiofilm applications.

Published in:

Chinese Medicine, 2025, v. 20, n. 1, p. 1, doi. 10.1186/s13020-025-01147-5

By:

Zhou, Kangyu;
Shi, Mengyao;
Chen, Ruyi;
Zhang, Yang;
Sheng, Yunjie;
Tong, Chaoying;
Cao, Gang;
Shou, Dan

Publication type:

Article