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

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

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

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

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

Screening and evaluation of novel DPP-IV inhibitory peptides in goat milk based on molecular docking and molecular dynamics simulation by Kuo Dang, Jing Lan, Yanli Wang, Daodong Pan, Lihui Du, Shikun Suo, Yali Dang, Xinchang Gao

Subjects: Get full text

Identification of Novel LCN2 Inhibitors Based on Construction of Pharmacophore Models and Screening of Marine Compound Libraries by Fragment Design by Ningying Zheng, Xuan Li, Nan Zhou, Lianxiang Luo

Subjects: Get full text

Machine Learning-Assisted Drug Repurposing Framework for Discovery of Aurora Kinase B Inhibitors by George Nicolae Daniel Ion, George Mihai Nitulescu, Dragos Paul Mihai

Subjects: Get full text

One size does not fit all: revising traditional paradigms for assessing accuracy of QSAR models used for virtual screening by James Wellnitz, Sankalp Jain, Joshua E. Hochuli, Travis Maxfield, Eugene N. Muratov, Alexander Tropsha, Alexey V. Zakharov

Subjects: Get full text

In silico binding role of flavonoids as SARS-CoV-2 main protease (Mpro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS)Mendeley... by Mariyam Eema, Vasudeva Rao Avupati

Subjects: Get full text

Discovery of novel and highly potent small molecule inhibitors targeting FLT3-ITD for the treatment of acute myeloid leukemia using structure-based virtual screening and biological... by Kun Shi, Kun Shi, Ye Hong, Ye Hong, Ye Hong, Huajing Liu, Xiaotian Yang, Fengzhen Wang, Fengzhen Wang, Yanming Zhang

Subjects: Get full text

Structural and free energy landscape analysis for the discovery of antiviral compounds targeting the cap-binding domain of influenza polymerase PB2 by Amr S. Abouzied, Saad Alqarni, Kareem M. Younes, Sanad M. Alanazi, Dana M. Alrsheed, Rawabi K. Alhathal, Bader Huwaimel, Akram M. Elkashlan

Subjects: Get full text