[HTML][HTML] Enhancing autophagy in Alzheimer's disease through drug repositioning

M Eshraghi, M Ahmadi, S Afshar, S Lorzadeh… - Pharmacology & …, 2022 - Elsevier
Alzheimer's disease (AD) is one of the biggest human health threats due to increases in
aging of the global population. Unfortunately, drugs for treating AD have been largely …

Flavonoids as efficient scaffolds: Recent trends for malaria, leishmaniasis, Chagas disease, and dengue

PK Boniface, EI Ferreira - Phytotherapy Research, 2019 - Wiley Online Library
Endemic in 149 tropical and subtropical countries, neglected tropical diseases (NTDs) affect
more than 1 billion people annually with over 500,000 deaths. Among the NTDs, some of the …

[HTML][HTML] Unveiling the functional epitopes of cobra venom cytotoxin by immunoinformatics and epitope-omic analyses

JJ Hiu, JKY Fung, HS Tan, MKK Yap - Scientific Reports, 2023 - nature.com
Approximate 70% of cobra venom is composed of cytotoxin (CTX), which is responsible for
the dermonecrotic symptoms of cobra envenomation. However, CTX is generally low in …

In silico target prediction for small molecules

R Byrne, G Schneider - Systems Chemical Biology: Methods and …, 2019 - Springer
Drugs modulate disease states through their actions on targets in the body. Determining
these targets aids the focused development of new treatments, and helps to better …

Multi-target-directed-ligands acting as enzyme inhibitors and receptor ligands

DA Rodríguez-Soacha, M Scheiner… - European Journal of …, 2019 - Elsevier
In this review, we present the latest advances in the field of multi-target-directed ligand
(MTDL) design for the treatment of various complex pathologies of multifactorial origin. In …

In silico tools to study molecular targets of neglected diseases: inhibition of TcSir2rp3, an epigenetic enzyme of Trypanosoma cruzi

E López-López, C Barrientos-Salcedo… - Advances in protein …, 2020 - Elsevier
There is a growing interest to study and address neglected tropical diseases (NTD). To this
end, in silico methods can serve as the bridge that connects academy and industry …

Optimizing in silico drug discovery: simulation of connected differential expression signatures and applications to benchmarking

C Gonzalez Gomez, M Rosa-Calatrava… - Briefings in …, 2024 - academic.oup.com
Background We present a novel simulation method for generating connected differential
expression signatures. Traditional methods have struggled with the lack of reliable …

[HTML][HTML] Design and tests of prospective property predictions for novel antimalarial 2-aminopropylaminoquinolones

RD Clark, DN Morris, G Chinigo, MS Lawless… - Journal of Computer …, 2020 - Springer
There is a pressing need to improve the efficiency of drug development, and nowhere is that
need more clear than in the case of neglected diseases like malaria. The peculiarities of …

Docking, Scoring, and Virtual Screening in Drug Discovery

F Spyrakis, A Sarkar, GE Kellogg - … Medicinal Chemistry and …, 2003 - Wiley Online Library
Since its introduction about four decades ago, docking and scoring are now the very heart of
structure‐based drug design. The past 10–20 years have seen a plethora of docking and …