Investigation of structural analogs of hydroxychloroquine for SARS-CoV-2 main protease (Mpro): A computational drug discovery study

S Reyaz, A Tasneem, GP Rai, HR Bairagya - Journal of Molecular Graphics …, 2021 - Elsevier
The main protease (Mpro) is the key enzyme of nCOVID-19 and plays a decisive role that
makes it an attractive drug target. Multiple analysis of crystal structures reveals the presence …

Molecular dynamics simulation study of AG10 and tafamidis binding to the Val122Ile transthyretin variant

KF Morris, RM Geoghegan, EE Palmer… - … and Biophysics Reports, 2020 - Elsevier
Molecular dynamics (MD) simulations were used to investigate the binding of four ligands to
the Val122Ile mutant of the protein transthyretin. Dissociation, misfolding, and subsequent …

The putative role of some conserved water molecules in the structure and function of human transthyretin

A Banerjee, S Dasgupta… - Biological …, 2015 - journals.iucr.org
Human transthyretin (hTTR) is a multifunctional protein that is involved in several
neurodegenerative diseases. Besides the transportation of thyroxin and vitamin A, it is also …

Computational studies on transthyretin

G Ortore, A Martinelli - Current medicinal chemistry, 2012 - benthamdirect.com
Among the 23 different fibril proteins described in human amyloidosis, transthyretin is
associated with the most common hereditary form of the disease and its knowledge is …

Probing the role of V30M mutation in human transthyretin aggregation using molecular simulations.

K Vishwakarma, S Mittal - Current Science (00113891), 2024 - search.ebscohost.com
Transthyretin (TTR), also known as prealbumin, is a highly conserved protein found in
several vertebrate species. Dissociation of TTR tetramer followed by aggregation and …

Familial amyloidotic polyneuropathy and transthyretin

T Nagasaka - Protein Aggregation and Fibrillogenesis in Cerebral …, 2012 - Springer
There has been much progress in our understanding of transthyretin (TTR)-related
amyloidosis including familial amyloidotic polyneuropathy (FAP), senile systemic …

[PDF][PDF] Protein folding: grand challenge of nature

BP Mukhopadhyay, HR Bairagya - Journal of Biomolecular …, 2011 - Taylor & Francis
Protein folding is a longstanding challenge in structural biology. No one knows how to
predict the correct native structure or folding of a protein from the primary amino acid …

An insight to the conserved water mediated dynamics of catalytic His88 and its recognition to thyroxin and RBP binding residues in human transthyretin

A Banerjee, BP Mukhopadhyay - Journal of Biomolecular Structure …, 2015 - Taylor & Francis
Human transthyretin (hTTR) is a multifunctional protein involved in several amyloidogenic
diseases. Besides transportation of thyroxin and vitamin-A, its role towards the catalysis of …

Putative role of invariant water molecules in the X-ray structures of family G fungal endoxylanases

P Dey, HR Bairagya, A Roy - Journal of Biosciences, 2018 - Springer
Abstract Fungal endo-1, 4-β-xylanases (EC3. 2.1. 8), because of their widespread industrial
applications have become one of the most researched industrial enzymes in recent times …

Hereditary Transthyretin Amyloidosis: Opportunities & Challenges

SG Smith - 2021 - search.proquest.com
Hereditary transthyretin amyloidosis (hATTR) is a progressive, autosomal dominant,
multisystem disease with incomplete and age-related penetrance. The disease presents …