[HTML][HTML] Fast and versatile sequence-independent protein docking for nanomaterials design using RPXDock

W Sheffler, EC Yang, Q Dowling, Y Hsia… - PLOS Computational …, 2023 - journals.plos.org
Computationally designed multi-subunit assemblies have shown considerable promise for a
variety of applications, including a new generation of potent vaccines. One of the major …

Evaluating protein binding interfaces with transformer networks

V Stebliankin, A Shirali, P Baral, J Shi… - Nature Machine …, 2023 - nature.com
Computational protein-binding studies are widely used to investigate fundamental biological
processes and facilitate the development of modern drugs, vaccines and therapeutics …

[HTML][HTML] Discovery of andrographolide hit analog as a potent cyclooxygenase-2 inhibitor through consensus MD-simulation, electrostatic potential energy simulation …

P Jain, J Satija, C Sudandiradoss - Scientific Reports, 2023 - nature.com
Abstract Cyclooxygenase-2 (COX-2) is the key enzyme responsible for the conversion of
arachidonic acid to prostaglandins that display pro-inflammatory properties and thus, it is a …

[HTML][HTML] In silico protein engineering shows that novel mutations affecting NAD+ binding sites may improve phosphite dehydrogenase stability and activity

S Baammi, R Daoud, A El Allali - Scientific Reports, 2023 - nature.com
Pseudomonas stutzeri phosphite dehydrogenase (PTDH) catalyzes the oxidation of
phosphite to phosphate in the presence of NAD, resulting in the formation of NADH. The …

Experimental and computational investigation of the binding mechanism of thymol with human transferrin: Importance of dietary phytochemicals in Alzheimer's disease …

MS Khan, M Shahwan, S Anwar, DK Yadav… - Journal of Molecular …, 2023 - Elsevier
Transferrin (Tf) regulates free iron in the body, which is critical to shield the body from the
detrimental effects of free iron, a potent neurotoxin, in the aerobic surroundings of the blood …

Insights into the inhibitory activity and mechanism of action of flavonoids from the stems and branches of Acer mono Maxim. against α-glucosidase via kinetic analysis …

NV Phong, SY Yang, BS Min, JA Kim - Journal of Molecular Structure, 2023 - Elsevier
Acer mono Maxim.(mono maple), a deciduous tree found in temperate regions, has been
reported to have a variety of pharmacological properties, including antioxidant …

Experimental and computational insights into the molecular interactions between human transferrin and apigenin: implications of natural compounds in targeting …

M Shahwan, S Anwar, DK Yadav, MS Khan… - ACS …, 2023 - ACS Publications
Neuroinflammation plays a vital role in Alzheimer's disease (AD) pathogenesis and other
neurodegenerative disorders (NDs). Presently, only symptomatic treatments are available …

[HTML][HTML] In silico characterization of nanoparticles

B Kirchhoff, C Jung, D Gaissmaier… - Physical Chemistry …, 2023 - pubs.rsc.org
Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active
surface area and excellent and often size-dependent catalytic properties that emerge from a …

Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer's therapeutics employing molecular docking and …

M Alrouji, FA Alhumaydhi, W Al Abdulmonem… - Molecular Diversity, 2023 - Springer
Abstract β-secretase 1 (BACE1) is an enzyme that is involved in generating beta-amyloid
peptides and is believed to have a significant role in the development of Alzheimer's disease …

Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and …

Y Boulaamane, K Jangid, MR Britel, A Maurady - Molecular Diversity, 2023 - Springer
Parkinson's disease is characterized by a multifactorial nature that is linked to different
pathways. Among them, the abnormal deposition and accumulation of α-synuclein fibrils is …