Virtual Screening, Toxicity Evaluation and Pharmacokinetics of Erythrina Alkaloids as Acetylcholinesterase Inhibitor Candidates from Natural Products by Permana A, Akili AWR, Hardianto A, Latip JB, Sulaeman AP, Herlina T

Subjects: Get full text

PharmRL: pharmacophore elucidation with deep geometric reinforcement learning by Rishal Aggarwal, David R. Koes

Subjects: Get full text

Computer-assisted discovery of natural inhibitors for platelet-derived growth factor alpha as novel therapeutics for thyroid cancer by Hira Khalid, Farah Sattar, Iqra Ahmad, Valdir Ferreira de Paula Junior, Valdir Ferreira de Paula Junior, Umar Nishan, Umar Nishan, Riaz Ullah, Hanna Dib, Khaled W. Omari, Mohibullah Shah, Mohibullah Shah

Subjects: Get full text

The potential of Mitragyna speciosa leaves as a natural source of antioxidants for disease prevention by Arief Ihsanul, Sunnardianto Gagus Ketut, Khairi Syahrul, Saputri Wahyu Dita

Subjects: Get full text

Finding potential inhibitors from phytochemicals against nucleoprotein of crimean congo fever virus using in silico approach by Muhammad Ramzan, Sajid Mahmood, Adnan Amjad, Mohsin Javed, Ammar Zidan, Ali Bahadur, Shahid Iqbal, Muhammad Saad, Namrah Zaka, Shazia Khurshid, Nasser S. Awwad, Hala A. Ibrahium, Toheed Akhter

Subjects: Get full text

Identification of New Potential APE1 Inhibitors by Pharmacophore Modeling and Molecular Docking by In Won Lee, Jonghwan Yoon, Gunhee Lee, Minho Lee

Subjects: Get full text

Multipotent Effect of Clozapine on Lipopolysaccharide-Induced Acetylcholinesterase, Cyclooxygenase-2,5-Lipoxygenase, and Caspase-3: In Vivo and Molecular Modeling Studies by Minhajul Arfeen, Devendra Kumar Dhaked, Vasudevan Mani

Subjects: Get full text

Microbial-based natural products as potential inhibitors targeting DNA gyrase B of Mycobacterium tuberculosis: an in silico study by Tilal Elsaman, Magdi Awadalla Mohamed, Malik Suliman Mohamed, Eyman Mohamed Eltayib, Abualgasim Elgaili Abdalla

Subjects: Get full text

Exploring Fragment Adding Strategies to Enhance Molecule Pretraining in AI-Driven Drug Discovery by Zhaoxu Meng, Cheng Chen, Xuan Zhang, Wei Zhao, Xuefeng Cui

Subjects: Get full text

Using computer modeling to find new LRRK2 inhibitors for parkinson’s disease by María C. García, Sebastián A. Cuesta, José R. Mora, Jose L. Paz, Yovani Marrero-Ponce, Frank Alexis, Edgar A. Márquez

Subjects: Get full text

CADD-based discovery of novel oligomeric modulators of PKM2 with antitumor activity in aggressive human glioblastoma models by Maia Cabrera, Romina Armando, Ian Czarnowski, Patricio Chinestrad, Ramiro Blanco, Alejandra Zinni, Daniel Gómez, Diego L. Mengual Gómez, Pablo Lorenzano Menna

Subjects: Get full text

Neuropharmacological profile of new thiazepinone and thiazolidinone compounds designed by virtual screening by Juan Sebastian Carrero-Sandoval, Paola Andrea Cuervo-Prado, Fabian Orozco-Lopez, Christian Alonso Becerra-Rivas, Estefany Arias-Quiroz, Mario Francisco Guerrero-Pabón

Subjects: Get full text

Virtual screening and directional preparation of xanthine oxidase inhibitory peptides derived from hemp seed protein by Xiaoni Huang, Jiajun Liao, Ping Shi, Xiaodong Pei, Chenghua Wang

Subjects: Get full text

Computer-aided approaches reveal trihydroxychroman and pyrazolone derivatives as potential inhibitors of SARS-CoV-2 virus main protease by Atatreh Noor, Hasan Shaima, Ali Bassam R., Ghattas Mohammad A.

Subjects: Get full text

Eugenol targeting CrtM inhibits the biosynthesis of staphyloxanthin in Staphylococcus aureus by Jiang Chang, Bo Chen, Zeqian Du, Bowen Zhao, Jiahui Li, Ziyi Li, Kannappan Arunachalam, Ting Shi, Dongqing Wei, Chunlei Shi

Subjects: Get full text

Discovery of anti-Ebola virus multi-target inhibitors from traditional Chinese medicine database using molecular screening, biophysical investigation, and binding free energy calcu... by Abbas Khan, Abrar Mohammad Sayaf, Anwar Mohammad, Fahad M. Alshabrmi, Tarek Benameur, Dong-Qing Wei, Kar Kheng Yeoh, Abdelali Agouni

Subjects: Get full text

In silico data mining of large-scale databases for the virtual screening of human interleukin-2 inhibitors by Halim Sobia Ahsan, Zaheer-Ul-Haq, Khan Ajmal, Al-Rawahi Ahmed, Al-Harrasi Ahmed

Subjects: Get full text

Discovery of Anti-inflammatory Peptides from Channa argus Using Virtual Screening, Molecular Docking, and Cell Model by XIANG Huan, LU Meiming, CHEN Shengjun, HUANG Hui, HU Xiao, ZHAO Yongqiang, WEI Ya

Subjects: “…channa argus; anti-inflammatory peptides; virtual screening; molecular docking; cell model…”
Get full text

Exploration of cyclooxygenase-2 inhibitory peptides from walnut dreg proteins based on in silico and in vitro analysis by Zishan Hong, Jing Xie, Liang Tao, Jing-Jing Dai, Tingting Li, Li Zhang, Yuying Bai, Xia Hu, Jinlian Chen, Jun Sheng, Yang Tian

Subjects: Get full text

Multi-stage structure-based virtual screening approach combining 3D pharmacophore, docking and molecular dynamic simulation towards the identification of potential selective PARP-1... by Mahmoud A. El Hassab, Wagdy M. Eldehna, Ghaneya S. Hassan, Sahar M. Abou-Seri

Subjects: Get full text