Advancements in small molecule drug design: A structural perspective

K Wu, E Karapetyan, J Schloss, J Vadgama, Y Wu - Drug Discovery Today, 2023 - Elsevier
Highlights•Importance of accurate protein structure prediction for small molecule drug
design.•Key structural features and properties used in small molecule drug …

Application of molecular dynamics simulation in self-assembled cancer nanomedicine

X Xu, A Liu, S Liu, Y Ma, X Zhang, M Zhang… - Biomaterials …, 2023 - spj.science.org
Self-assembled nanomedicine holds great potential in cancer theragnostic. The structures
and dynamics of nanomedicine can be affected by a variety of non-covalent interactions, so …

Network pharmacology, molecular docking and molecular dynamics to explore the potential immunomodulatory mechanisms of deer antler

L Liu, Y Jiao, M Yang, L Wu, G Long, W Hu - International Journal of …, 2023 - mdpi.com
The use of deer antlers dates back thousands of years in Chinese history. Deer antlers have
antitumor, anti-inflammatory, and immunomodulatory properties and can be used in treating …

Computational molecular docking and virtual screening revealed promising SARS-CoV-2 drugs

M Hosseini, W Chen, D **ao… - Precision clinical medicine, 2021 - academic.oup.com
The pandemic of novel coronavirus disease 2019 (COVID-19) has rampaged the world, with
more than 58.4 million confirmed cases and over 1.38 million deaths across the world by 23 …

Distinguishing the nanoplastic–cell membrane interface by polymer type and aging properties: translocation, transformation and perturbation

L Li, S Li, Y Xu, L Ren, L Yang, X Liu, Y Dai… - Environmental …, 2023 - pubs.rsc.org
Nanoscale plastics, being ubiquitous in the environment, can cross biological barriers
primarily through interactions with the cell membrane; yet there remains a lack of knowledge …

Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against …

C Selvaraj, DC Dinesh, U Panwar… - Journal of …, 2021 - Taylor & Francis
The recent pandemic caused by Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-
CoV-2) calls the whole world into a medical emergency. For tackling Coronavirus Disease …

Network pharmacology and molecular docking technology-based predictive study of the active ingredients and potential targets of rhubarb for the treatment of diabetic …

S Fu, Y Zhou, C Hu, Z Xu, J Hou - BMC complementary medicine and …, 2022 - Springer
Diabetic nephropathy (DN) is one of the most serious complications of diabetes and the
main cause of end-stage renal failure. Rhubarb is a widely used traditional Chinese herb …

Human cathelicidin inhibits SARS-CoV-2 infection: killing two birds with one stone

C Wang, S Wang, D Li, P Chen, S Han… - ACS infectious …, 2021 - ACS Publications
SARS-CoV-2 infection begins with the association of its spike 1 (S1) protein with host
angiotensin-converting enzyme-2 (ACE2). Targeting the interaction between S1 and ACE2 …

[HTML][HTML] Enamel-like tissue regeneration by using biomimetic enamel matrix proteins

Z Fang, M Guo, Q Zhou, Q Li, HM Wong… - International Journal of …, 2021 - Elsevier
Enamel regeneration currently-is limited by our inability to duplicate artificially its
complicated and well-aligned hydroxyapatite structure. The initial formation of enamel …

A zwitterionic solution for smart ionic liquids to evade cytotoxicity

HH Huang, J Jia, L Ren, S Wang, T Yue, B Yan… - Journal of Hazardous …, 2023 - Elsevier
By linking the cation and anion motifs of ionic liquids (ILs), zwitterionic liquids (ZILs) exhibit
at least 146–2740 and 112–1550 folds less cytotoxicity in human gastric and colon cells …