scholarly journals Design, synthesis and evaluation of tryptophan analogues as tool compounds to study IDO1 activity

2021 ◽  
Author(s):  
Nicholas J. Cundy ◽  
Roseanna K. Hare ◽  
Tina Tang ◽  
Andrew G. Leach ◽  
Thomas A. Jowitt ◽  
...  
Keyword(s):  
In Silico ◽  
Rational Design ◽  
Design Synthesis ◽  
Tryptophan Analogues

We report the rational design, novel syntheses and biophysical and in silico evaluation of tryptophan-inspired tool compounds to probe the illusive MOA of the clinically-relevant heme-dioxygenase protein, IDO1.

scholarly journals Rational Design, Synthesis, and In-Silico Evaluation of Homologous Local Anesthetic Compounds as TASK-1 Channel Blockers

2020 ◽  
Vol 3 (1) ◽  
pp. 67
Author(s):  
Lorena Camargo-Ayala ◽  
Luis Prent-Peñaloza ◽  
Mauricio Bedoya ◽  
Margarita Gutiérrez ◽  
Wendy González
Keyword(s):  
Local Anesthetic ◽  
In Silico ◽  
Rational Design ◽  
Channel Blockers ◽  
Design Synthesis

Advances in different technological and scientific fields have led to the development of tools that allow the design of drugs in a rational way, using defined therapeutic targets, and through simulations that offer a molecular view of the ligand–receptor interactions, giving precise information for the design and synthesis of new compounds. Ion channels are of great relevance as therapeutic targets since they play roles in different pathologies. Several ion channels are expressed in the atria and constitute a therapeutic target for the treatment of atrial fibrillation (AF), the most common type of arrhythmia and an important risk factor for an increase in cerebrovascular illness. The action potential (AP) of a cardiomyocyte is initiated by the depolarization of the membrane through the inflow of sodium (Na+). The repolarization currents are realized by different potassium (K+) channels. Background currents of TASK-1 channels can also contribute to AP, and TASK-1 channel blockers could become innovative strategies against AF. The compounds used in this study were based on local anesthetic (LAs)-type compounds that have been shown to be TASK-1 channel blockers, such as lidocaine, ropivacaine, and bupivacaine, and that have antiarrhythmic capacity, becoming potentially effective drugs for the treatment of AF. The main objective of this study was, based on the common characteristics of LAs, to propose the synthesis of analogues of LAs and evaluate them in silico as TASK-1 channel blockers.

Pyridine‐derived VEGFR‐2 inhibitors: Rational design, synthesis, anticancer evaluations, in silico ADMET profile, and molecular docking

2021 ◽  
Author(s):  
Nashwa M. Saleh ◽  
Adel A.‐H. Abdel‐Rahman ◽  
Asmaa M. Omar ◽  
Mohamed M. Khalifa ◽  
Khaled El‐Adl
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Rational Design ◽  
Design Synthesis ◽  
In Silico Admet

In the Quest for a Stable Triplet State in Small Polyaromatic Hydrocarbons : An In-Silico Tool for Rational Design and Prediction

2019 ◽  
Author(s):  
Madhumita Rano ◽  
Sumanta K Ghosh ◽  
Debashree Ghosh
Keyword(s):  
Triplet State ◽  
Small Molecules ◽  
In Silico ◽  
Qualitative Agreement ◽  
Rational Design ◽  
Polyaromatic Hydrocarbons ◽  
Spin Hamiltonian ◽  
Spin Frustration ◽  
Computationally Efficient ◽  
High Level

<div>Combining the roles of spin frustration and geometry of odd and even numbered rings in polyaromatic hydrocarbons (PAHs), we design small molecules that show exceedingly small singlet-triplet gaps and stable triplet ground states. Furthermore, a computationally efficient protocol with a model spin Hamiltonian is shown to be capable of qualitative agreement with respect to high level multireference calculations and therefore, can be used for fast molecular discovery and screening.</div>

Design, Synthesis, In Vitro and In Silico Studies of Some Novel Thiazole-Dihyrofuran Derivatives as Aromatase Inhibitors

2021 ◽  
pp. 105123
Author(s):  
Derya Osmaniye ◽  
Şennur Görgülü ◽  
Begum Nurpelin Saglik ◽  
Serkan Levent ◽  
Yusuf Ozkay ◽  
...  
Keyword(s):  
Aromatase Inhibitors ◽  
In Silico ◽  
Design Synthesis ◽  
In Silico Studies

scholarly journals Design, synthesis, in silico studies and in vitro evaluation of isatin-pyridine oximes hybrids as novel acetylcholinesterase reactivators

2021 ◽  
Vol 36 (1) ◽  
pp. 1370-1377
Author(s):  
Daniel A. S. Kitagawa ◽  
Rafael B. Rodrigues ◽  
Thiago N. Silva ◽  
Wellington V. dos Santos ◽  
Vinicius C. V. da Rocha ◽  
...  
Keyword(s):  
In Silico ◽  
Design Synthesis ◽  
In Vitro Evaluation ◽  
In Silico Studies ◽  
Acetylcholinesterase Reactivators

Design, Synthesis, In Vitro and In Silico Studies of Some Novel Triazoles as Anticancer Agents for Breast Cancer

2021 ◽  
pp. 131198
Author(s):  
Derya Osmaniye ◽  
Begum Nurpelin Saglik ◽  
Serkan Levent ◽  
Sinem Ilgın ◽  
Yusuf Ozkay ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Anticancer Agents ◽  
In Silico ◽  
Design Synthesis ◽  
In Silico Studies
Sign in / Sign up

Export Citation Format

Share Document