Results 31 to 40 of about 109,425 (326)
Drug Target Insights, 2017 Dengue fever is still a major threat worldwide, approximately threatening two-fifths of the world’s population in tropical and subtropical countries. Nonstructural protein 5 (NS5) methyltransferase enzyme plays a vital role in the process of messenger ...
Usman Sumo Friend Tambunan +6 more
doaj +1 more source
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
Physics-based visual characterization of molecular interaction forces [PDF]
, 2017 Molecular simulations are used in many areas of biotechnology, such as drug design and enzyme engineering. Despite the development of automatic computational protocols, analysis of molecular interactions is still a major aspect where human comprehension ...
Estrada, Jorge +5 more
core +4 more sources
Deciphering PD1 activation mechanism from molecular docking and molecular dynamic simulations [PDF]
, 2021 AbstractThe activation of T cells is normally accompanied by inhibitory mechanisms within which the PD1 receptor stands out. Upon binding the ligands PDL1 and PDL2, PD1 drives T cells to an unresponsive state called exhaustion characterized by a markedly decreased capacity to exert effector functions.
Luis F. Ponce +3 more
openaire +1 more source
Design, synthesis and biological evaluation of 1,3-dihydroxyxanthone derivatives: Effective agents against acetylcholinesterase [PDF]
, 2017 The present work concerns the rational design and development of new inhibitors of acetylcholinesterase (AChE) based on the privileged xanthone scaffold.
Accordino, Sebastian Roberto +5 more
core +1 more source
Searching for New Leads to Treat Epilepsy: Target-Based Virtual Screening for the Discovery of Anticonvulsant Agents [PDF]
, 2018 The purpose of this investigation is to contribute to the development of new anticonvulsant drugs to treat patients with refractory epilepsy. We applied a virtual screening protocol that involved the search into molecular databases of new compounds and ...
Bruno Blanch, Luis Enrique +8 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
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
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
, 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