Results 31 to 40 of about 107,002 (300)
Exploration of Phytoconstituents From and as Potential Therapeutics Against SARS-CoV-2 RdRp
Bioinformatics and Biology Insights, 2021 Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) worldwide has increased the importance of computational tools to design a drug or vaccine in reduced time with minimum risk.
Khushboo Pandey +4 more
doaj +1 more source
An Olfactory Receptor Pseudogene whose Function emerged in Humans [PDF]
, 2007 Human olfactory receptor, hOR17-210, is identified as a pseudogene in the human genome. Experimental data has shown however, that the gene product of cloned hOR17-210 cDNA was able to bind an odorant-binding protein and is narrowly tuned for excitation ...
Catherine Ronin +6 more
core +2 more sources
Combining Docking and Molecular Dynamic Simulations in Drug Design
ChemInform, 2006 AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Alonso, Hernan +2 more
openaire +3 more sources
Regioselectivity of CYP2B6: homology modeling, molecular dynamics simulation, docking
Journal of Molecular Modeling, 2002 Human cytochrome P450 (CYP) 2B6 activates the anticancer prodrug cyclophosphamide (CPA) by 4-hydroxylation. In contrast, the same enzyme catalyzes N-deethylation of a structural isomer, the prodrug ifos-famide (IFA) thus causing severe adverse drug effects.
Bathelt, Christine +2 more
openaire +3 more sources
Journal of Algorithms & Computational Technology, 2019 The main objective of molecular docking is to find a model of interaction between a protein and ligand with a minimum binding energy. This process is driven by intricate algorithms and scoring functions.
Yi Fu, Juan Mei, Ji Zhao
doaj +1 more source
, 2012 A rigorous formalism for estimating noncovalent binding free energies and thermodynamic expectations from calculations in which receptor configurations are sampled independently from the ligand is derived.
Minh, David D. L.
core +1 more source
Structural investigation of nucleophosmin interaction with the tumor suppressor Fbw7γ [PDF]
, 2017 Nucleophosmin (NPM1) is a multifunctional nucleolar protein implicated in ribogenesis, centrosome duplication, cell cycle control, regulation of DNA repair and apoptotic response to stress stimuli.
Chiarella, S +10 more
core +1 more source
Biological evaluations of novel 2,3,3-Trisphosphonate in osteoclastic and osteoblastic activities [PDF]
, 2017 Bisphosphonates (BPs) are the first line treatment for many bone diseases including hypercalcimia associated with bone malignancies. In this paper, we introduce a new analogue of bisphosphonate called the 2,3,3-Trisphosphonate (2,3,3-TriPP) that was ...
Boccaccini, Aldo R. +4 more
core +3 more sources
Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA [PDF]
, 2015 Indexación: Web of Science; Scopus.Non-peptidic thrombin inhibitors (TIs; 177 compounds) with diverse groups at motifs P1 (such as oxyguanidine, amidinohydrazone, amidine, amidinopiperidine), P2 (such as cyano-fluorophenylacetamide, 2-(2-chloro-6 ...
Caballero, J. +2 more
core +10 more sources
Molecules, 2022 Cannabinoid receptor ligands are renowned as being therapeutically crucial for treating diverse health disorders. Phenylspirodrimanes are meroterpenoids with unique and varied structural scaffolds, which are mainly reported from the Stachybotrys genus ...
Abdelsattar M. Omar +4 more
doaj +1 more source