Mechanistic understanding from molecular dynamics in pharmaceutical research 2: lipid membrane in drug design

T Róg, M Girych, A Bunker - Pharmaceuticals, 2021 - mdpi.com
We review the use of molecular dynamics (MD) simulation as a drug design tool in the
context of the role that the lipid membrane can play in drug action, ie, the interaction …

Insights from molecular dynamics simulations of TRPV1 channel modulators in pain

V Dewaker, AR Sharma, U Debnath, ST Park… - Drug Discovery …, 2023 - Elsevier
TRPV1 is a nonselective cation channel vital for detecting noxious stimuli (heat, acid,
capsaicin). Its role in pain makes it a potential drug target for chronic pain management …

Heat activation mechanism of TRPV1: New insights from molecular dynamics simulation

W Zheng, H Wen - Temperature, 2019 - Taylor & Francis
As a member of the transient receptor potential (TRP) channels superfamily, the TRPV1
channel undergoes a closed-to-open gating transition in response to various physical and …

High‐resolution structures of transient receptor potential vanilloid channels: unveiling a functionally diverse group of ion channels

MK van Goor, L de Jager, Y Cheng… - Protein …, 2020 - Wiley Online Library
Transient receptor potential vanilloid (TRPV) channels are part of the superfamily of TRP ion
channels and play important roles in widespread physiological processes including both …

Local anesthetics transfer relies on pH differences and affinities toward lipophilic compartments

H Kavčič, N Umek, N Vintar… - Journal of Physical Organic …, 2021 - Wiley Online Library
Local anesthetics are weak bases and alter their properties in accordance with their
protonation state, which depends on the environmental pH. We studied the transport …

Photopharmacology of Ion channels through the light of the computational microscope

A Nin-Hill, NPF Mueller, C Molteni, C Rovira… - International journal of …, 2021 - mdpi.com
The optical control and investigation of neuronal activity can be achieved and carried out
with photoswitchable ligands. Such compounds are designed in a modular fashion …

Capturing the molecular mechanism of anesthetic action by simulation methods

V Oakes, C Domene - Chemical reviews, 2018 - ACS Publications
Significant computational efforts have been focused toward exposing the molecular
mechanisms of anesthesia in recent years. In the past decade, this has been aided …

Multidisciplinary Advances Address the Challenges in Developing Drugs against Transient Receptor Potential Channels to Treat Metabolic Disorders

Y Wang - ChemMedChem, 2023 - Wiley Online Library
Transient receptor potential (TRP) channels are cation channels that regulate key
physiological and pathological processes in response to a broad range of stimuli. Moreover …

[HTML][HTML] Volatile anaesthetics inhibit the thermosensitive nociceptor ion channel transient receptor potential melastatin 3 (TRPM3)

B Kelemen, E Lisztes, A Vladár, M Hanyicska… - Biochemical …, 2020 - Elsevier
Abstract Background Volatile anaesthetics (VAs) are the most widely used compounds to
induce reversible loss of consciousness and maintain general anaesthesia during surgical …

[PDF][PDF] Acute capsaicin supplementation and heart rate variability in a weight training session

MDS Caldas, AV de Andrade Araujo… - Caderno de ANAIS …, 2023 - homepublishing.com.br
Several varieties of chili peppers are produced and consumed in practically all of Brazil (DE
CARVALHO et al., 2006), being in third place among the vegetables most used as …