The transporter-mediated cellular uptake and efflux of pharmaceutical drugs and biotechnology products: how and why phospholipid bilayer transport is negligible in …

DB Kell - Molecules, 2021 - mdpi.com
Over the years, my colleagues and I have come to realise that the likelihood of
pharmaceutical drugs being able to diffuse through whatever unhindered phospholipid …

Cholesterol in Class C GPCRs: Role, relevance, and localization

UH Isu, SA Badiee, E Khodadadi, M Moradi - Membranes, 2023 - mdpi.com
G-protein coupled receptors (GPCRs), one of the largest superfamilies of cell-surface
receptors, are heptahelical integral membrane proteins that play critical roles in virtually …

Prefusion spike protein conformational changes are slower in SARS-CoV-2 than in SARS-CoV-1

VG Kumar, DS Ogden, UH Isu, A Polasa… - Journal of Biological …, 2022 - ASBMB
Within the last 2 decades, severe acute respiratory syndrome coronaviruses 1 and 2 (SARS-
CoV-1 and SARS-CoV-2) have caused two major outbreaks; yet, for reasons not fully …

Binding affinity estimation from restrained umbrella sampling simulations

V Govind Kumar, A Polasa, S Agrawal… - Nature Computational …, 2023 - nature.com
The protein–ligand binding affinity quantifies the binding strength between a protein and its
ligand. Computer modeling and simulations can be used to estimate the binding affinity or …

Lipid-dependent alternating access mechanism of a bacterial multidrug ABC exporter

K Immadisetty, J Hettige, M Moradi - ACS Central Science, 2019 - ACS Publications
By undergoing conformational changes, active membrane transporters alternate between an
inward-facing (IF) and an outward-facing (OF) state to transport their substrates across …

Proton coupling and the multiscale kinetic mechanism of a peptide transporter

C Li, Z Yue, S Newstead, GA Voth - Biophysical Journal, 2022 - cell.com
Proton-coupled peptide transporters (POTs) are crucial for the uptake of di-and tripeptides
as well as drug and prodrug molecules in prokaryotes and eukaryotic cells. We illustrate …

Structural changes beyond the EF-hand contribute to apparent calcium binding affinities: insights from parvalbumins

K Immadisetty, B Sun… - The Journal of Physical …, 2021 - ACS Publications
Members of the parvalbumin (PV) family of calcium (Ca2+) binding proteins (CBPs) share a
relatively high level of sequence similarity. However, their Ca2+ affinities and selectivities …

Tripeptide binding in a proton‐dependent oligopeptide transporter

M Martinez Molledo, EM Quistgaard, C Löw - FEBS letters, 2018 - Wiley Online Library
Proton‐dependent oligopeptide transporters (POT s) are important for the uptake of di‐
/tripeptides in many organisms and for drug transport in humans. The binding mode of …

An investigation of the YidC-mediated membrane insertion of Pf3 coat protein using molecular dynamics simulations

A Polasa, JJ Hettige, K Immadisetty, M Moradi - Biophysical Journal, 2022 - cell.com
YidC is a membrane protein that facilitates the insertion of newly synthesized proteins
across the membrane. YidC inserts protein into the membrane bilayer via the SecYEG …

Elucidating the molecular basis of spontaneous activation in an engineered mechanosensitive channel

K Immadisetty, A Polasa, R Shelton… - Computational and …, 2022 - Elsevier
Mechanosensitive channel of large conductance (MscL) detects and responds to changes in
the pressure profile of cellular membranes and transduces the mechanical energy into …