Results 111 to 120 of about 109,425 (326)

Metformin Impairs Breast Cancer Growth through the Inhibition of PRMT6

Advanced Science, EarlyView.
Metformin has a biological activity against breast cancer. However, it is largely unknown about its precise therapeutic targets. Here, histone arginine methyltransferase PRMT6 is identified as a new anti‐cancer target for metformin. Metformin directly binds PRMT6 and inhibits its ability to catalyze histone H3R2 asymmetric dimethylation (H3R2me2a ...
Yinsheng Wu, Xinlin Xu, Yue Tong, Min Wang, Feng Ge, Min Wu, Yunlong Wang, Gang Chen, Xilan Yu, Shanshan Li   +9 more
wiley   +1 more source

Protein Language Model‐Guided Engineering of a 2,3‐Butanediol Dehydrogenase for the Enantioselective Synthesis of Cyclic α‐Hydroxy Ketones

Advanced Science, EarlyView.
A (2R,3R)‐butanediol dehydrogenase from Bacillus subtilis (BsBDH) is engineered for the enantioselective synthesis of 2‐hydroxycyclohexanone. A PASS computational design strategy is proposed to enhance the thermostability of BsBDH. Moreover, ESM‐1v combined with ISM is utilized for enhancing and inverting its stereoselectivity.
Haote Ding, Ling Jiang, Yijia Song, Zhongji Pu, Lirong Yang, Haoran Yu   +5 more
wiley   +1 more source

Discovery of a Novel and Potent Kir4.1 Inhibitor as a Safe and Rapid‐Onset Antidepressant Agent in Mice

Advanced Science, EarlyView.
The preferred derivative JX3212 demonstrates strong inhibitory activity against Kir4.1 with favorable druggability and shows significant antidepressant efficacy in vivo. Abstract Major depressive disorder is a serious psychiatric disorder for which novel and fast‐acting antidepressants are required.
Sisi Wang, Xiaoyu Zhou, Mengdan Li, Chao Zhang, Haiyan Xu, Jingyi He, Li Zhan, Yueling Gu, Hao Gu, Tianyu Tu, Hanfang Liu, Taotao Lu, Yueming Zheng, Jian Li, Zhaobing Gao, Yixiang Xu   +15 more
wiley   +1 more source

Explore on screening COX-2 inhibitors from the essential oil of Solanum lyratum Thunb. By molecular docking and molecular dynamics simulation

Heliyon
This study aimed to investigate Solanum lyratum Thunb. with respect to the potential ingredients with anti-inflammatory activity from its essential oil by silico study. To this regard, the essential oil of Solanum lyratum Thunb.
Hanyang Xiao, Yan Gui, Xianfei Li, Wen Dai, Chuanhua Feng, Gang Li, Jiangnan Luo   +6 more
doaj   +1 more source

Molecular dynamics simulation analysis of Focal Adhesive Kinase (FAK) docked with solanesol as an anti-cancer agent [PDF]

, 2017
Betty Daneial, Jacob Paul Vazhappilly Joseph, Guruprasad Ramakrishna   +2 more
openalex   +1 more source

Wedelolactone, a Novel TLR2 Agonist, Promotes Neutrophil Differentiation and Ameliorates Neutropenia: A Multi‐Omics Approach to Unravel the Mechanism

Advanced Science, EarlyView.
Wedelolactone (WED), a natural TLR2 agonist, promotes neutrophil differentiation and enhances bactericidal function, offering a potential therapeutic strategy for neutropenia. Using a multi‐omics approach, this study reveals that WED activates the TLR2/MEK/ERK pathway, upregulating key transcription factors (PU.1, CEBPβ) to drive neutrophil development.
Long Wang, Zhichao Li, Tianci Hu, Qinyao Li, Linwei Zhang, Xinyue Mei, Xiao Qi, Sheng Liu, Weijie Kong, Jiesi Luo, Anguo Wu, Feihong Huang, Sirui Li, Shuang Dai, Chunxiang Zhang, Rong Li, Jianming Wu   +16 more
wiley   +1 more source

Data-driven score tuning for ChooseLD: A structure-based drug design algorithm with empirical scoring and evaluation of ligand–protein docking predictability

Biophysics and Physicobiology
Computerized molecular docking methodologies are pivotal in in-silico screening, a crucial facet of modern drug design. ChooseLD, a docking simulation software, combines structure- and ligand-based drug design methods with empirical scoring.
Akihiro Masuda, Daichi Sadato, Mitsuo Iwadate   +2 more
doaj   +1 more source

Identification of potential dipeptidyl peptidase IV inhibitors from the ConMedNP library by virtual screening, and molecular dynamics methods

Heliyon
In this study, we screened novel dipeptidyl peptidase IV (DPP4) inhibitors from the ConMedNP library consisting of 3507 molecules. Interestingly, molecular docking, ADMET, and the anti-diabetic activity predictions suggest that three molecules, namely ...
Hans Merlin Tsahnang Fofack, Maraf Mbah Bake, Simon Petry, Baruch A. Ateba, Pascal Amoa Onguéné, Haydar Mohammad-Salim, Fidele Ntie-Kang, Luc Meva'a Mbaze, Serhii Vakal, Cyril A Kenfack   +9 more
doaj   +1 more source

Molecular optimization, docking, and dynamic simulation profiling of selective aromatic phytochemical ligands in blocking the SARS-CoV-2 S protein attachment to ACE2 receptor: an in silico approach of targeted drug designing

, 2021
Dipta Dey, Parag Kumar Paul, Salauddin Al Azad, Mohammad Faysal Al Mazid, Arman Mahmud Khan, Md. Arman Sharif, Md. Hafijur Rahman   +6 more
openalex   +1 more source

In silico Structure Prediction, Molecular Docking, and Dynamic Simulation of Plasmodium falciparum AP2-I Transcription Factor [PDF]

, 2023
David O. Oladejo, Gbolahan O. Oduselu, Titilope M. Dokunmu, Itunuoluwa Isewon, Jelili Oyelade, Esther Okafor, Emeka Iweala, Ezekiel Adebiyi   +7 more
openalex   +1 more source