Integrated computational approaches and tools for allosteric drug discovery

O Sheik Amamuddy, W Veldman, C Manyumwa… - International journal of …, 2020 - mdpi.com
Understanding molecular mechanisms underlying the complexity of allosteric regulation in
proteins has attracted considerable attention in drug discovery due to the benefits and …

Exploiting the unique features of Zika and Dengue proteases for inhibitor design

T Majerová, P Novotný, E Krýsová, J Konvalinka - Biochimie, 2019 - Elsevier
Zika and Dengue viruses have attracted substantial attention from researchers in light of
recent outbreaks of Dengue fever and increases in cases of congenital microcephaly in …

[HTML][HTML] Structure-based virtual screening of influenza virus RNA polymerase inhibitors from natural compounds: Molecular dynamics simulation and MM-GBSA …

Z Jin, Y Wang, XF Yu, QQ Tan, SS Liang, T Li… - … biology and chemistry, 2020 - Elsevier
The resistances of matrix protein 2 (M2) protein inhibitors and neuraminidase inhibitors for
influenza virus have attracted much attention and there is an urgent need for new drug. The …

Chalcones from Angelica keiskei (ashitaba) inhibit key Zika virus replication proteins

M Mottin, LK Caesar, D Brodsky, NCMR Mesquita… - Bioorganic …, 2022 - Elsevier
Zika virus (ZIKV) is a dangerous human pathogen and no antiviral drugs have been
approved to date. The chalcones are a group of small molecules that are found in a number …

Pharmacophore-based virtual screening and in-silico study of natural products as potential DENV-2 RdRp inhibitors

M Roney, AKMM Huq, AR Issahaku… - Journal of …, 2023 - Taylor & Francis
Dengue fever is a significant public health concern throughout the world, causing an
estimated 500,000 hospitalizations and 20,000 deaths each year, despite the lack of …

Virtual screening-based identification of potent DENV-3 RdRp protease inhibitors via in-house usnic acid derivative database

M Roney, AKMM Huq, K Rullah, HA Hamid… - Journal of …, 2021 - World Scientific
Dengue virus (DENV) is the causative agent of dengue fever, dengue hemorrhagic disease
and dengue shock syndrome (DSS), transmitted predominantly in tropical and subtropical …

Structure‐guided screening of chemical database to identify NS3‐NS2B inhibitors for effective therapeutic application in dengue infection

S Bhowmick, SA Alissa, SM Wabaidur… - Journal of Molecular …, 2020 - Wiley Online Library
Dengue infection is the most common arthropod‐borne disease caused by dengue viruses,
predominantly affecting millions of human beings annually. To find out promising chemical …

[HTML][HTML] Phytochemical compound screening to identify novel small molecules against dengue virus: a docking and dynamics study

MSS Shimu, S Mahmud, TE Tallei, SA Sami, AA Adam… - Molecules, 2022 - mdpi.com
The spread of the Dengue virus over the world, as well as multiple outbreaks of different
serotypes, has resulted in a large number of deaths and a medical emergency, as no viable …

Exploring allosteric hits of the NS2B-NS3 protease of DENV2 by structure-guided screening

A Gangopadhyay, A Saha - Computational Biology and Chemistry, 2023 - Elsevier
Despite the rising number of cases and increasing global disease burden, there is no
definitive therapy against dengue to date, which necessitates the urgent discovery of …

Analisis Molekular dan Transpor Ion Natrium Silikat

DP Kristy, R Zainul - 2019 - osf.io
Natrium Silikat adalah nama umum untuk senyawa dengan rumus kimia Na2SiO3. Senyawa
ini lebih dikenal dengan nama natrium metasilikat, waterglass atau gelas cair. Tujuan …