Machine learning and molecular dynamics simulations predict potential TGR5 agonists for type 2 diabetes treatment by Ojochenemi A. Enejoh, Chinelo H. Okonkwo, Hector Nortey, Olalekan A. Kemiki, Ainembabazi Moses, Ainembabazi Moses, Florence N. Mbaoji, Abdulrazak S. Yusuf, Olaitan I. Awe

Subjects: Get full text

Analysis of the mechanism of Zangjiangzhi capsule in the treatment of hyperlipidemia based on its ingredients identified by UHPLC-Q-Exactive-Orbitrap-MS by Changting He, Yuling Zhao, Yongchun Huang, Yudong Su, Shoude Zhang

Subjects: Get full text

Anti-Neuroinflammatory Effects of Prenylated Indole Alkaloids from the Antarctic Fungus <i>Aspergillus</i> sp. Strain SF-7367 by Zhiming Liu, Chi-Su Yoon, Thao Quyen Cao, Hwan Lee, Il-Chan Kim, Joung Han Yim, Jae Hak Sohn, Dong-Sung Lee, Hyuncheol Oh

Subjects: Get full text

In-silico study of E169G and F242K double mutations in leucine-rich repeats (LRR) polygalacturonase inhibiting protein (PGIP) of Gossypium barbadense and associated defense mechani... by Sneha Murmu, Mayank Rashmi, Dipak T. Nagrale, Tejasman Kour, Mahender Kumar Singh, Anurag Chaurasia, Santosh Kumar Behera, Raja Shankar, Rajiv Ranjan, Girish Kumar Jha, Shailesh P. Gawande, Neelakanth S. Hiremani, Y. G. Prasad, Sunil Kumar

Subjects: Get full text

Comparative Modeling and Molecular Dynamics Simulation of Substrate Binding in Human Fatty Acid Synthase: Enoyl Reductase and β-Ketoacyl Reductase Catalytic Domains by Arun John, Vetrivel Umashankar, Subramanian Krishnakumar, Perinkulam Ravi Deepa

Subjects: Get full text

Preparation and Characterization of Rosa roxburghii Tratt Polyphenol-Sodium Alginate-Soy Protein Isolate Nanocomposites and Their Antioxidant Activity by Han LIU, Xiaoyan LIU, Yinping GUO, Xingyan MU, Zihui SHI

Subjects: Get full text

Comprehensive study of Tilapia skin collagen peptide on ileal injury and intestinal flora in rats induced by high altitude hypoxia by Jingyi Wang, Hao Wang, Chunxia Li, Xiaojuan Zhang, Jin Liu, Yanzhou Hu, Ping Qian

Subjects: Get full text

Cutting-edge Bioinformatics strategies for synthesizing Cyclotriazadisulfonamide (CADA) analogs in next-Generation HIV therapies by Jay Gabriel B. Larga, Wrynan T. Munabirul, Abu Tayab Moin, Md Maisum Sarwar Jyoti, Mst Sanjida Nasrin, Minhaz Abdullah Al Mueid, Abdul Ahad, Anwar Parvez, Mst Sabrina Yeasmin, Rupali M. Barhate, Rajesh B. Patil, Margel C. Bonifacio

Subjects: Get full text

Lopinavir and Ritonavir have High Affinity Toward the SARS-CoV-2 S-protein Receptor-binding Domain Sequenced in Brazil by Aline Diogo Marinho, Helyson Lucas Bezerra Braz, João Alison de Moraes Silveira, Danilo Galvão Rocha, Roberta Jeane Bezerra Jorge, Geanne Matos de Andrade

Subjects: Get full text

Synthesis of Some Metal Complexes with New Heterocyclic Ligand (5-(((2-(3-(1<i>H</i>-indol-3-yl)acryloyl)phenyl)amino)methylene)-2-thiooxodihydropyrimidine-4,6(1<i>H</i>,5<i>H</i>)... by Thanaa Abdul Ameer Hilal, Ibtihal Kadhim Kareem

Subjects: Get full text

Exploring the therapeutic potential of Asparagus africanus in polycystic ovarian syndrome: a computational analysis by Riaz Sania, Haider Fatima, ur-Rehman Rizwan-, Zafar Aqsa

Subjects: Get full text

Bioactivity-guided isolation and molecular modeling of the anti-inflammatory constituents from the leaves of Duranta erecta Linn. by Marina Sobhy, Farid N. Kirollos, Sameh F. AbouZid, Nasser S. M. Ismail, Riham A. El-Shiekh, Essam Abdel-Sattar

Subjects: Get full text

Structural bioinformatics for rational drug design by Soroush Mozaffari, Agnethe Moen, Che Yee Ng, Gerry A.F. Nicolaes, Kanin Wichapong

Subjects: Get full text

Antiproliferative and genotoxic potential of xanthen-3-one derivatives by Veljović Elma, Špirtović-Halilović Selma, Muratović Samija, Osmanović Amar, Haverić Sanin, Haverić Anja, Hadžić Maida, Salihović Mirsada, Malenica Maja, Šapčanin Aida, Završnik Davorka

Subjects: Get full text

Identification of ALEKSIN as a novel multi-IRF inhibitor of IRF- and STAT-mediated transcription in vascular inflammation and atherosclerosis by Aleksandra Antonczyk, Katarzyna Kluzek, Natalia Herbich, Mahdi Eskandarian Boroujeni, Bart Krist, Dorota Wronka, Anna Karlik, Lukasz Przybyl, Adam Plewinski, Joanna Wesoly, Hans A. R. Bluyssen

Subjects: Get full text

A study on blocking store-operated Ca2+ entry in pulmonary arterial smooth muscle cells with xyloketals from marine fungi by Zhou Jie-Bin, Sun Ying-Ying, Zheng Ying-Lin, Yu Chu-Qin, Lin Hua-Qing, Pang Ji-Yan

Subjects: Get full text

Study on SHP2 Conformational Transition and Structural Characterization of Its High-Potency Allosteric Inhibitors by Molecular Dynamics Simulations Combined with Machine Learning by Baerlike Wujieti, Mingtian Hao, Erxia Liu, Luqi Zhou, Huanchao Wang, Yu Zhang, Wei Cui, Bozhen Chen

Subjects: “…molecular docking…”
Get full text

An in-depth study of indolone derivatives as potential lung cancer treatment by Mohammed Er-rajy, Mohamed El fadili, Radwan Alnajjar, Sara Zarougui, Somdutt Mujwar, Khalil Azzaoui, Hatem A. Abuelizz, Belkheir Hammouti, Menana Elhallaoui

Subjects: Get full text

Compound identification of Shuangxinfang and its potential mechanisms in the treatment of myocardial infarction with depression: insights from LC-MS/MS and bioinformatic prediction by Yize Sun, Yize Sun, Haibin Zhao, Zheyi Wang

Subjects: “…network pharmacology, molecular docking…”
Get full text

A novel imatinib analogue inhibitor of chronic myeloid leukaemia: design, synthesis and characterization—explanation of its folded conformation by Rodolfo Moreno-Fuquen, Juan F. Avellaneda-Tamayo, Kevin Arango-Daraviña, Javier Ellena, Alan R. Kennedy

Subjects: Get full text