Results 171 to 180 of about 4,323,150 (379)

Synergistic application of molecular docking and machine learning for improved binding pose

National Science Open
Accurate prediction of protein-ligand complex structures is a crucial step in structure-based drug design. Traditional molecular docking methods exhibit limitations in terms of accuracy and sampling space, while relying on machine-learning approaches may
Li Yaqi, Lin Hongrui, Yang He, Yuan Yannan, Zou Rongfeng, Zhou Gengmo, Zheng Linfeng, Zheng Hang   +7 more
doaj   +1 more source

Plant Virus‐Induced Inheritable Apoptosis Drives Reproductive Costs in Female Insect Vectors to Balance Viral Biparental Transmission

Advanced Science, EarlyView.
Rice gall dwarf virus (RGDV), transmitted biparentally by leafhopper vector to their offspring, exploits the capsid protein to induce inheritable ovarian apoptosis via insulin‐driven PI3K/AKT/FoxO signaling axis. This mechanism enhances infection but reduces female reproductive fitness, causing inefficient maternal transmission.
Haibo Wu, Wenqiang Wan, Qingquan Liang, Hengsong Yang, Chengcong Lu, Taiyun Wei, Qian Chen   +6 more
wiley   +1 more source

Author Correction: Network pharmacology and molecular docking study on the active ingredients of qidengmingmu capsule for the treatment of diabetic retinopathy [PDF]

, 2021
Mingxu Zhang, Jiawei Yang, Xiulan Zhao, Ying Zhao, Siquan Zhu   +4 more
openalex   +1 more source

Hyperandrogenemia Induces Trophoblast Ferroptosis and Early Pregnancy Loss in Patients With PCOS via CMA‐Dependent FTH1 Degradation

Advanced Science, EarlyView.
In PCOS patients with hyperandrogenemia, decreased ferritin heavy chain 1 (FTH1) causes Fe2⁺ overload and ferroptosis in trophoblasts. Androgens induce FTH1 protein degradation via AR‐LAMP2A‐mediated chaperone‐mediated autophagy pathway, leading to placental development disruption and early pregnancy loss. Metformin mitigates androgen‐induced placental
Hanjing Zhou, Weijie Yang, Na Liu, Qing Liu, Jiamin Jin, Chenqiong Zhao, Xiaoying Jin, Miao Gui, Haiyan Zhu, Songying Zhang, Yinli Zhang   +10 more
wiley   +1 more source

Uncovering the molecular targets of phytocannabinoids: mechanistic insights from inverse molecular docking fingerprint approaches

Frontiers in Pharmacology
IntroductionAmong diverse chemical profile of Cannabis sativa L., over 100 phytocannabinoids have been identified. The major cannabinoids Δ-9-THC and CBD are well-studied, with approved palliative and therapeutic applications such as appetite stimulation,
Vid Ravnik, Marko Jukič, Marko Jukič, Veronika Furlan, Uroš Maver, Uroš Maver, Jan Rožanc, Urban Bren, Urban Bren, Urban Bren   +9 more
doaj   +1 more source

Medicinal chemistry insights of molecular docking and cell permeability mechanism of phytoconstituents present in Mimosa pudica as NS2B-NS3 protease inhibitors against dengue virus [PDF]

Santosh Prasad Chaudhary Kurmi, Shankar Thapa, Ammar A. Razzak Mahmood, Ashok Kumar Murav, Mahalakshmi Suresha Biradar, Nina Bhagyanath, S.K. Maurya   +6 more
openalex   +1 more source

Modifying Glucose Metabolism Reverses Memory Defects of Alzheimer's Disease Model at Late Stages

Advanced Science, EarlyView.
Using spatial transcriptomics, we show that ferul enanthate (SL‐ZF‐01) reverses episodic‐like memory deficits in aged, but not young, Alzheimer’s disease (AD) mice. SL restores glucose metabolism and Glucose Transporter 1/3 expression via an ‘Aging‐AD‐Rescue’ pattern, rescuing deficits seen in aged AD mice.
Fang Liu, Yiyu‐Li Tang, Zong‐Bo Zhang, Ya‐Hong Tan, Si‐Hui Lin, Ni‐Ya Wang, Jin‐Nan Li, Zhi‐Jie Pan, Jian‐Feng Li, Jing‐Fei Huang, Yu‐Qiang Ding, Chun‐Ming Guo, Lin Xu, Cheng Peng, Qi‐Xin Zhou   +14 more
wiley   +1 more source

Applications of Molecular Docking in Natural Products-Based Drug Discovery

Scientific African, 2023
Isaac Asiamah, S. Obiri, Woasiedem Tamekloe, F. A. Armah, L. S. Borquaye   +4 more
semanticscholar   +1 more source

Icaritin Ameliorates Cisplatin‐Induced Mitochondrial Metabolic Dysfunction‐Associated Nephrotoxicity and Synergistically Potentiates Its Antitumor Efficacy

Advanced Science, EarlyView.
In this study, scRNA‐seq and chemoproteomics are integrated to characterize CDDP‐bound proteins at single‐cell resolution in tumor‐bearing mice. Additionally, the research demonstrates that ICA alleviates CDDP‐induced nephrotoxicity while enhancing its chemotherapeutic efficacy.
Piao Luo, Junhui Chen, Yehai An, Kun Meng, Wei Zhou, Wenhui Li, Jing Liu, Wentong Zhao, Weiyi He, Ting Cao, Jingnan Huang, Sha Feng, Shiguang Yang, Hongling Hu, Jiaxian Liao, Hengkai He, Mingjing Hao, Qian Zhang, Jigang Wang, Yue Gao   +19 more
wiley   +1 more source

Molecular docking and in silico ADMET studies of silibinin and glycyrrhetic acid anti-inflammatory activity

, 2017
Arif Malik, Abdul Manan, Muhammad Usman Mirza   +2 more
openalex   +2 more sources