[HTML][HTML] Computational methods in drug discovery

SP Leelananda, S Lindert - Beilstein journal of organic …, 2016 - beilstein-journals.org
The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …

Potential neutralizing antibodies discovered for novel corona virus using machine learning

R Magar, P Yadav, A Barati Farimani - Scientific reports, 2021 - nature.com
The fast and untraceable virus mutations take lives of thousands of people before the
immune system can produce the inhibitory antibody. The recent outbreak of COVID-19 …

Exploration of computational aids for effective drug designing and management of viral diseases: A comprehensive review

T Khan, S Raza - Current Topics in Medicinal Chemistry, 2023 - benthamdirect.com
Background: Microbial diseases, specifically originating from viruses are the major cause of
human mortality all over the world. The current COVID-19 pandemic is a case in point …

Cheminformatics-based study identifies potential Ebola VP40 inhibitors

E Broni, C Ashley, J Adams, H Manu, E Aikins… - International Journal of …, 2023 - mdpi.com
The Ebola virus (EBOV) is still highly infectious and causes severe hemorrhagic fevers in
primates. However, there are no regulatorily approved drugs against the Ebola virus disease …

Across the blood-brain barrier: Neurotherapeutic screening and characterization of naringenin as a novel CRMP-2 inhibitor in the treatment of Alzheimer's disease …

M Lawal, FA Olotu, MES Soliman - Computers in Biology and Medicine, 2018 - Elsevier
The discovery and developmental processes of CNS drugs have been limited by the inability
of potential drug molecules to pass through the blood-brain barrier (BBB). This presents a …

In silico approach of naringin as potent phosphatase and tensin homolog (PTEN) protein agonist against prostate cancer

S Muthumanickam, T Indhumathi, P Boomi… - Journal of …, 2022 - Taylor & Francis
Prostate cancer (PC) is one of the major impediments affecting men, which leads
approximately 31,620 deaths in both develo** and developed countries. Although some …

Computational discovery of plant-based inhibitors against human carbonic anhydrase IX and molecular dynamics simulation

S Mahmud, E Rahman, Z Nain, M Billah… - Journal of …, 2021 - Taylor & Francis
Carbonic anhydrase IX (hCAIX) is a membrane-spanning metalloenzyme, encoded by CA9
gene, which can lead to various carcinomas if upregulated. Due to its overexpression in …

Integrated computational approach for virtual hit identification against ebola viral proteins VP35 and VP40

MU Mirza, N Ikram - International journal of molecular sciences, 2016 - mdpi.com
The Ebola virus (EBOV) has been recognised for nearly 40 years, with the most recent
EBOV outbreak being in West Africa, where it created a humanitarian crisis. Mortalities …

Molecular docking based screening of compounds against VP40 from Ebola virus

HMA El-Din, SA Loutfy, N Fathy, MH Elberry… - …, 2016 - pmc.ncbi.nlm.nih.gov
Ebola virus causes severe and often fatal hemorrhagic fevers in humans. The 2014 Ebola
epidemic affected multiple countries. The virus matrix protein (VP40) plays a central role in …

[HTML][HTML] Computational study on potential novel anti-Ebola virus protein VP35 natural compounds

LKS Darko, E Broni, DSY Amuzu, MD Wilson, CS Parry… - Biomedicines, 2021 - mdpi.com
Ebola virus (EBOV) is one of the most lethal pathogens that can infect humans. The Ebola
viral protein VP35 (EBOV VP35) inhibits host IFN-α/β production by interfering with host …