Results 141 to 150 of about 77,593 (305)

Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors. [PDF]

PLoS One, 2022
Owoloye AJ, Ligali FC, Enejoh OA, Musa AZ, Aina O, Idowu ET, Oyebola KM.   +6 more
europepmc   +1 more source

Combining Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and Experimental Validation to Uncover the Efficacy and Mechanisms of Si-Miao-Yong-An Decoction in Diabetic Wound Healing

Shujuan Zhang,1,* Yiming Shao,2,* Ranran Jin,2 Baodong Ma2 1Department of Laboratory Medicine, Zhengzhou Central Hospital Affiliated to Zhengzhou University, Zhengzhou, People’s Republic of China; 2Center of Stem Cell and Regenerative Medicine ...
Ma B, Shao Y, Jin R, Zhang S
core  

Interaction energy and negative CDOCKER energy of compound 12 obtained from molecular docking simulation.

, 2014
Interaction energy and negative CDOCKER energy of compound 12 obtained from molecular docking simulation.
Songmi Kim (131671), Ki Hun Park (511972), Mahreen Arooj (286338), Siu Kim (511971), Byeong-Woo Kim (140529), Keun Woo Lee (117280), Yuno Lee (117275), Swan Hwang (131678), Jun Young Kim (511970)   +8 more
core   +1 more source

A Computational Strategy for Identifying Self‐Assembling Food‐Derived Molecules for Antiparasitic Nanotherapy

Advanced Science, EarlyView.
An integrated computational screening strategy identified ursolic acid (UA) and 18β‐glycyrrhetinic acid (18βGA) as a self‐assembling food‐derived molecular pair. The resulting carrier‐free nanoparticles (UA‐18βGA) showed synergistic antiparasitic activity, reduced combined toxicity, and host‐protective anti‐inflammatory effects in zebrafish and murine ...
Shenye Qu, Ting Wang, Jietao Liu, Jiacheng Qin, Bin Yang, Yihang Liu, Pengfei Li, Gaoxue Wang, Fei Ling   +8 more
wiley   +1 more source

Structural Insight into the Working Mechanism of the FAD Synthetase from the Human Pathogen Streptococcus pneumoniae: A Molecular Docking Simulation Study. [PDF]

Int J Mol Sci, 2023
Kwon S.
europepmc   +1 more source

Pharmacophore Modeling and Binding Analysis for targeting Mycobacterium tuberculosis MurC ligase

, 2010
Despite the availability of effective chemotherapy and the moderately protective vaccine, new anti-Tuberculosis agents are urgently needed to decrease the global incidence of Tuberculosis (TB).
Yogesh N, Vivek K, Jignesh P, C Gopi Mohan   +3 more
core   +1 more source

A Novel CsYABBY3‐CsAS1 Feedback Loop Coordinates Trichome Differentiation and Cannabinoid Biosynthesis in Cannabis sativa L.

Advanced Science, EarlyView.
A novel transcriptional module involving CsYABBY3 and CsAS1 is identified to regulate cannabinoid biosynthesis and trichome development. These factors mutually activate each other and form a protein complex via a conserved residue, acting synergistically to amplify metabolic flux through a coordinate feed‐forward mechanism.
Xuewen Zhu, Yaolei Mi, Xue Cao, Weiqiang Chen, Pucheng Fan, Jing Wang, Yiming Zhang, Wei Yang, Huihua Wan, Shanshan Chen, Xiangxiao Meng, Jun Li, Shuo Shen, Mingkun Huang, Xiaoyu Zhang, Ming Luo, Shilin Chen, Zhichao Xu, Wei Sun   +18 more
wiley   +1 more source

Corrigendum to "Tanshinone-I for the treatment of uterine fibroids: Molecular docking, simulation, and density functional theory investigations" [Saudi Pharm. J. 31(6) (2023) 1061-1067]. [PDF]

Saudi Pharm J, 2023
Tiwari A, Tiwari V, Sharma A, Singh D, Singh Rawat M, Virmani T, Virmani R, Kumar G, Kumar M, Alhalmi A, Noman OM, Mothana RA, Alali M.   +12 more
europepmc   +1 more source

2D diagram showing interactions between peptide and ACE amino acid residue obtained from molecular docking simulation.

, 2014
2D diagram showing interactions between peptide and ACE amino acid residue obtained from molecular docking simulation.
Hongzhi Liu (625734), Li Liu (75607), Aimin Shi (130604), Hui Hu (377207), Qiang Wang (32383), Benu Adhikari (649555)   +5 more
core   +1 more source

Hyperlipidemia Aggravates Alveolar Bone Loss via Periodontal Ligament Stem Cell Ferroptosis Through GSK3β Dependent Ubiquitin‐Mediated NRF2 Degradation

Advanced Science, EarlyView.
Lipid metabolic stress triggers ferroptosis in PDLSCs through the GSK3β/NRF2 pathway, thereby aggravating periodontal bone loss. Upregulated GSK3β promotes NRF2 ubiquitination and proteasomal degradation via β‐TrCP, suppressing NRF2 nuclear translocation and antioxidant target expression.
Yuxiao Zhang, Xiangyao Wang, Yaxin Wu, Liping Liu, Gaoshaer Nuerlan, Ahsawle Ozathaley, Xiaorui Zhang, Jinping Wang, Bowen Yang, Jing Mao, Yan Liu, Shiqiang Gong   +11 more
wiley   +1 more source