Nabaei, Malikeh
Published in
Computational biology and chemistry
Predicting the future behavior of cerebral aneurysms was the target of several studies in recent years. When an unruptured cerebral aneurysm is diagnosed, the physician has to decide about the treatment method. Often more giant aneurysms are diagnosed at higher risk of rupture and are candidates for intervention. However, several clinical and morph...
Singh, Vishal K Mishra, Richa Kumari, Priyanka Som, Anup Yadav, Aditya K Ram, Nand K Kumar, Pradeep Schols, Dominique Singh, Ramendra K
Published in
Computational biology and chemistry
A series of quinoline derivatives has been designed, synthesized and screened for their anti-HIV properties. The drug-like properties of compounds were evaluated first and then molecular docking using DS v20.1.0.19295 software showed that the compounds behaved as non-nucleoside reverse transcriptase inhibitors (NNRTIs) while interacting at the allo...
Kibria, Hafsa Binte Matin, Abdul
Published in
Computational biology and chemistry
In today's world, a massive amount of data is available in almost every sector. This data has become an asset as we can use this enormous amount of data to find information. Mainly health care industry contains many data consisting of patient and disease-related information. By using the machine learning technique, we can look for hidden data patte...
Fawzi, Mourad Oubella, Ali Bimoussa, Abdoullah Bamou, Fatima Zahra Khdar, Zein Alabdeen Auhmani, Aziz Riahi, Abdelkhalek Robert, Anthony Morjani, Hamid Itto, My Youssef Ait
...
Published in
Computational biology and chemistry
3-Acetylisoxazolines were synthesized by the reaction of natural (R)-limonene and (R)-carvone with acetone in the presence of iron (III) nitrate. The reaction showed to be highly peri- and regioselective. Next, using a 1,3-dipolar cycloaddition reaction, the mono-3-acylisoxazolines derived from these monoterpenes were evaluated for their reactivity...
Wu, Jiansheng Lan, Chuangchuang Mei, Zheming Chen, Xiaohuyan Zhu, Yanxiang Hu, Haifeng Diao, Yemin
Published in
Computational biology and chemistry
There are many new or potential drug targets in G protein-coupled receptors (GPCRs) without sufficient ligand associations, and it is essential and urgent to implement drug discovery targeting these GPCRs. Precise modeling and representing ligand bioactivities are essential for screening and optimizing these GPCR targeted drugs, yet insufficient sa...
Casalegno, Mosè Sello, Guido
Published in
Computational biology and chemistry
Substrate availability is a key issue in the process design for chemicals production through enzymatic reactions. In whole cell bioconversions, the introduction of an organic solvent provides an efficient and flexible way to control substrate availability. Although successful, this route has often been based on trial and error experiments, and very...
Abbasi, Wajid Arshad Ajaz, Syeda Adin Arshad, Kinza Liaqat, Sidra Andleeb, Saiqa Bibi, Maryum Abbas, Syed Ali
Published in
Computational biology and chemistry
S-Adenosyl methionine (SAM), a universal methyl group donor, plays a vital role in biosynthesis and acts as an inhibitor to many enzymes. Due to protein interaction-dependent biological role, SAM has become a favorite target in various therapeutical and clinical studies such as treating cancer, Alzheimer's, epilepsy, and neurological disorders. The...
Bucinsky, Lukas Bortňák, Dušan Gall, Marián Matúška, Ján Milata, Viktor Pitoňák, Michal Štekláč, Marek Végh, Daniel Zajaček, Dávid
Published in
Computational biology and chemistry
Molecular docking results of two training sets containing 866 and 8,696 compounds were used to train three different machine learning (ML) approaches. Neural network approaches according to Keras and TensorFlow libraries and the gradient boosted decision trees approach of XGBoost were used with DScribe's Smooth Overlap of Atomic Positions molecular...
Alici, Hakan Tahtaci, Hakan Demir, Kadir
Published in
Computational biology and chemistry
The novel coronavirus disease (COVID-19) is a highly contagious disease caused by the SARS-CoV-2 virus, leading severe acute respiratory syndrome in patients. Although various antiviral drugs and their combinations have been tried so far against SARS-CoV-2 and they have shown some effectiveness, there is still a need for safe and cost-effective bin...
Li, Yimin Li, Yaqi Ning, Chao Yue, Jianda Zhang, Cheng He, Xiao Wang, Ying Liu, Zhonghua
Published in
Computational biology and chemistry
Transcriptional enhanced associate domain (TEAD) proteins bind to YAP/TAZ and mediate YAP/TAZ-induced gene expression. TEADs are not only the key transcription factors and final effector of the Hippo signaling pathway, but also the proteins that regulate cell proliferation and apoptosis. Disorders of Hippo signaling pathway occur in liver cancer, b...
