Combined strategies in structure-based virtual screening

Z Wang, H Sun, C Shen, X Hu, J Gao, D Li… - Physical Chemistry …, 2020 - pubs.rsc.org
The identification and optimization of lead compounds are inalienable components in drug
design and discovery pipelines. As a powerful computational approach for the identification …

Pharmacophore-based models for therapeutic drugs against phosphorylated tau in Alzheimer's disease

JA Pradeepkiran, AP Reddy, PH Reddy - Drug Discovery Today, 2019 - Elsevier
Highlights•Tau plays an important part in the formation of axonal microtubules.•
Phosphorylated tau (P-tau) plays an aberrant part in causing Alzheimer's disease.•P-tau is a …

Repurposing of the approved small molecule drugs in order to inhibit SARS-CoV-2 S protein and human ACE2 interaction through virtual screening approaches

H Kalhor, S Sadeghi, H Abolhasani… - Journal of …, 2022 - Taylor & Francis
Most recently, the new coronavirus (SARS-CoV-2) has been recognized as a pandemic by
the World Health Organization (WHO) while this virus shares substantial similarity with …

Towards more effective acetylcholinesterase inhibitors: a comprehensive modelling study based on human acetylcholinesterase protein–drug complex

A Ece - Journal of Biomolecular Structure and Dynamics, 2020 - Taylor & Francis
Alzheimer's disease is a progressive neurodegenerative disorder and as the exact cause of
the disease remains unknown, it still has no cure to date. Due to the fact that, until recently …

In silico interactions of natural and synthetic compounds with key proteins involved in Alzheimer's disease: prospects for designing new therapeutics compound

ME Shah-Abadi, A Ariaei, F Moradi… - Neurotoxicity …, 2023 - Springer
Memory impairment is a result of multiple factors including amyloid-beta (Aβ) accumulation.
Several receptors are mediated for Aβ transport and signaling. Moreover, blood lipids are …

Validation of acetylcholinesterase inhibition machine learning models for multiple species

PA Vignaux, TR Lane, F Urbina, J Gerlach… - Chemical research in …, 2023 - ACS Publications
Acetylcholinesterase (AChE) is an important enzyme and target for human therapeutics,
environmental safety, and global food supply. Inhibitors of this enzyme are also used for pest …

Palladium and platinum complexes of folic acid as new drug delivery systems for treatment of breast cancer cells

C He, MH Majd, F Shiri, S Shahraki - Journal of Molecular Structure, 2021 - Elsevier
Cisplatin is administrated as an agent in treatment of various cancers by intercalation
between DNA strands and inhibition of DNA replication. Among the various factors, two …

DCLK1 and its interaction partners: An effective therapeutic target for colorectal cancer

M Vijai, M Baba, S Ramalingam… - Oncology …, 2021 - spandidos-publications.com
Doublecortin‑like kinase protein 1 (DCLK1) is a microtubule‑associated protein with a C‑
terminal serine/threonine kinase domain. Its expression was first reported in radial glial cells …

Design, Green Synthesis and in silico Studies of New Substituted Naphtho [1, 2‐e][1, 3] Oxazines as Potential Acetylcholinesterase Inhibitors

B Pouramiri, M Abbasi… - Chemistry & …, 2024 - Wiley Online Library
Alzheimer's disease (AD) is a prevalent neurodegenerative condition characterized by
progressive cognitive decline and memory impairment resulting from the degeneration and …

The promising impact of Bemcentinib and Repotrectinib on sleep impairment in Alzheimer's disease

A Ariaei, F Ramezani - Journal of Biomolecular Structure and …, 2024 - Taylor & Francis
Abstract Alzheimer's disease (AD), the most prevalent neurodegenerative disease, demands
effective medication to alleviate symptoms. This study focused on sleep impairment as an …