Mechanistic insights into pore Formation by an α-Pore forming toxin: Protein and lipid bilayer interactions of cytolysin A

P Sathyanarayana, SS Visweswariah… - Accounts of Chemical …, 2020 - ACS Publications
Conspectus Pore forming toxins (PFTs) are the largest class of bacterial toxins playing a
central role in bacterial pathogenesis. They are proteins specifically designed to form …

Protein interaction with charged macromolecules: From model polymers to unfolded proteins and post-translational modifications

P Semenyuk, V Muronetz - International Journal of Molecular Sciences, 2019 - mdpi.com
Interaction of proteins with charged macromolecules is involved in many processes in cells.
Firstly, there are many naturally occurred charged polymers such as DNA and RNA …

Translocation of bioactive molecules through carbon nanotubes embedded in the lipid membrane

AK Sahoo, S Kanchi, T Mandal… - … applied materials & …, 2018 - ACS Publications
One of the major challenges of nanomedicine and gene therapy is the effective translocation
of drugs and genes across cell membranes. In this study, we describe a systematic …

Computational analysis of sodium-dependent phosphate transporter SLC20A1/PiT1 gene identifies missense variations C573F, and T58A as high-risk deleterious …

G Siva Sankari, R James, F Payva… - Journal of …, 2024 - Taylor & Francis
Abstract SLC20A1/PiT1 is a sodium-dependent inorganic phosphate transporter, initially
recognized as the retroviral receptor for Gibbon Ape Leukemia Virus in humans. SNPs in …

Synthesis, topology, molecular docking and dynamics studies of o-phenylenediamine derivative

T Sankar Ganesan, N Elangovan… - Journal of …, 2024 - Taylor & Francis
Abstract The N, N'-(1, 2-phenylene) bis (1-(4-chlorophenyl) methanimine)(CS4) was
synthesized and characterized by infrared (IR), absorption (UV-vis) and NMR (1H and 13C) …

Dendrimer interactions with lipid bilayer: comparison of force field and effect of implicit vs explicit solvation

S Kanchi, M Gosika, KG Ayappa… - Journal of chemical …, 2018 - ACS Publications
The understanding of dendrimer interactions with cell membranes has great importance in
drug/gene delivery based therapeutics. Although molecular simulations have been used to …

Precise construction and tuning of an aerolysin single-biomolecule interface for single-molecule sensing

XY Wu, MB Wang, YQ Wang, MY Li, YL Ying… - CCS …, 2019 - chinesechemsoc.org
Membrane protein molecules can self-assemble to form a single-biomolecule interface,
which can accommodate one single molecule at a time and provide a suitable sensing …

In silico energetic and molecular dynamic simulations studies demonstrate potential effect of the point mutations with implications for protein engineering in BDNF

VMD Darshan, N Arumugam, AI Almansour… - International Journal of …, 2024 - Elsevier
Protein engineering by directed evolution is time-consuming. Hence, in silico techniques like
FoldX-Yasara for∆∆ G calculation, and SNPeffect for predicting propensity for aggregation …

Assessing the structure and stability of transmembrane oligomeric intermediates of an α-helical toxin

R Desikan, PK Maiti, KG Ayappa - Langmuir, 2017 - ACS Publications
Protein membrane interactions play an important role in our understanding of diverse
phenomena ranging from membrane-assisted protein aggregation to oligomerization and …

Synthesis, computational docking and molecular dynamics studies of a new class of spiroquinoxalinopyrrolidine embedded chromanone hybrids as potent anti …

N Arumugam, DD VM, V Venketesh, SS Pradhan… - RSC …, 2024 - pubs.rsc.org
Novel structurally intriguing heterocycles embedded with spiropyrrolidine, quinoxaline and
chromanone units were synthesized in good yields using a [Bmim] Br accelerated …