Computational polypharmacology: a new paradigm for drug discovery

R Chaudhari, Z Tan, B Huang… - Expert opinion on drug …, 2017 - Taylor & Francis
Introduction: Over the past couple of years, the cost of drug development has sharply
increased along with the high rate of clinical trial failures. Such increase in expenses is …

In silico studies in drug research against neurodegenerative diseases

FR Makhouri, JB Ghasemi - Current neuropharmacology, 2018 - ingentaconnect.com
Background: Neurodegenerative diseases such as Alzheimer's disease (AD), amyotrophic
lateral sclerosis, Parkinson's disease (PD), spinal cerebellar ataxias, and spinal and bulbar …

Multitarget drug discovery for Alzheimer's disease: triazinones as BACE‐1 and GSK‐3β inhibitors

F Prati, A De Simone, P Bisignano… - Angewandte …, 2015 - Wiley Online Library
Cumulative evidence strongly supports that the amyloid and tau hypotheses are not mutually
exclusive, but concomitantly contribute to neurodegeneration in Alzheimer′ s disease (AD) …

[HTML][HTML] Fragment-based drug discovery by NMR. Where are the successes and where can it be improved?

LG Mureddu, GW Vuister - Frontiers in molecular biosciences, 2022 - frontiersin.org
Over the last century, the definitions of pharmaceutical drug and drug discovery have
changed considerably. Evolving from an almost exclusively serendipitous approach, drug …

[HTML][HTML] In silico study of traditional Chinese medicinal compounds targeting alzheimer's disease amyloid beta-peptide (1–42)

VN Kumar, T Tamilanban, TS Sultana, K Manasa… - Chemical Physics …, 2023 - Elsevier
The objective of this study is to recognize the potential traditional Chinese medicinal
compound by virtual screening and docking analysis for the amyloid-beta disaggregation …

In silico screening of glycogen synthase kinase-3β targeted ligands against acetylcholinesterase and its probable relevance to Alzheimer's disease

NR Jabir, S Shakil, S Tabrez, MS Khan… - Journal of …, 2021 - Taylor & Francis
Alzheimer's disease (AD) is a growing global health concern that affects 10% of the
population aged above 65 years. A growing body of evidence indicates that multi-targeted …

Computational approaches in drug discovery and design

RK Pathak, DB Singh, M Sagar, M Baunthiyal… - Computer-aided drug …, 2020 - Springer
Drug discovery is an expensive and complicated process. The drug must fulfill some criteria
of being nontoxic, bioavailable, and potent. In the view of evermore stringent demands about …

[HTML][HTML] Comparative molecular docking studies of lupeol and lupenone isolated from Pueraria lobata that inhibits BACE1: Probable remedies for Alzheimer's disease

P Koirala, SH Seong, HA Jung, JS Choi - Asian Pacific journal of tropical …, 2017 - Elsevier
Objective To discover lead lupane triterpenoid's potential isolated from Pueraria lobata roots
against β-site amyloid precursor protein cleaving enzyme 1 (BACE1), which serve as a rate …

Recent applications of heteropolyacids and related compounds in heterocycle synthesis. Contributions between 2010 and 2020

AM Escobar, G Blustein, R Luque, GP Romanelli - Catalysts, 2021 - mdpi.com
Over the past two decades, polyoxometalates (POM) have received considerable attention
as solid catalysts, due to their unique physicochemical characteristics, since, first, they have …

A role for fragment-based drug design in developing novel lead compounds for central nervous system targets

MJ Wasko, KA Pellegrene, JD Madura… - Frontiers in …, 2015 - frontiersin.org
Hundreds of millions of US dollars are invested in the research and development of a single
drug. Lead compound development is an area ripe for new design strategies. Therapeutic …