[HTML][HTML] A guide to in silico drug design

Y Chang, BA Hawkins, JJ Du, PW Groundwater… - Pharmaceutics, 2023 - mdpi.com
The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description

F Spyrakis, CN Cavasotto - Archives of biochemistry and biophysics, 2015 - Elsevier
Abstract Structure-based virtual screening is currently an established tool in drug lead
discovery projects. Although in the last years the field saw an impressive progress in terms …

Minireview: More than just a hammer: ligand “bias” and pharmaceutical discovery

LM Luttrell - Molecular endocrinology, 2014 - academic.oup.com
Conventional orthosteric drug development programs targeting G protein-coupled receptors
(GPCRs) have focused on the concepts of agonism and antagonism, in which receptor …

Identifying ligands at orphan GPCRs: current status using structure‐based approaches

T Ngo, I Kufareva, JLJ Coleman… - British journal of …, 2016 - Wiley Online Library
GPCRs are the most successful pharmaceutical targets in history. Nevertheless, the
pharmacology of many GPCRs remains inaccessible as their endogenous or exogenous …

[HTML][HTML] Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity

M Jaiteh, I Rodríguez-Espigares, J Selent… - PLoS computational …, 2020 - journals.plos.org
Rational drug design for G protein-coupled receptors (GPCRs) is limited by the small
number of available atomic resolution structures. We assessed the use of homology …

Novel multi-target-directed ligands for Alzheimer's disease: combining cholinesterase inhibitors and 5-HT6 receptor antagonists. Design, synthesis and biological …

A Więckowska, M Kołaczkowski, A Bucki… - European Journal of …, 2016 - Elsevier
As currently postulated, a complex treatment may be key to an effective therapy for
Alzheimer's disease (AD). Recent clinical trials in patients with moderate AD have shown a …

[HTML][HTML] Recent advances and applications of molecular docking to G protein-coupled receptors

D Bartuzi, AA Kaczor, KM Targowska-Duda… - Molecules, 2017 - mdpi.com
The growing number of studies on G protein-coupled receptors (GPCRs) family are a source
of noticeable improvement in our understanding of the functioning of these proteins. GPCRs …

[HTML][HTML] Probing multi-target action of phlorotannins as new monoamine oxidase inhibitors and dopaminergic receptor modulators with the potential for treatment of …

SH Seong, P Paudel, JW Choi, DH Ahn, TJ Nam… - Marine drugs, 2019 - mdpi.com
Modulation of multiple protein targets with a single compound is essential for the effective
treatment of central nervous system disorders. In our previous G protein-coupled receptor …

Novel multitarget-directed ligands aiming at symptoms and causes of Alzheimer's disease

A Wieckowska, T Wichur, J Godyń, A Bucki… - ACS chemical …, 2018 - ACS Publications
Alzheimer's disease (AD) is a major public health problem, which is due to its increasing
prevalence and lack of effective therapy or diagnostics. The complexity of the AD …

[HTML][HTML] Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT6R antagonists with β-amyloid anti-aggregation properties

T Wichur, J Godyń, I Góral, G Latacz, A Bucki… - European Journal of …, 2021 - Elsevier
The lack of an effective treatment makes Alzheimer's disease a serious healthcare problem
and a challenge for medicinal chemists. Herein we report interdisciplinary research on novel …