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Exploring 1,3,4-Oxadiazole derivatives of 3,4-Dihydroxyphenylacetic acid as potent α-glucosidase inhibitors: Synthesis, structure-activity relationship, molecular docking, and DFT studies 期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2025, 卷号: 1327, 页码: 11
作者:  Khan, Hammad;  Jan, Faheem;  Aqsa;  Ullah, Qudrat;  Alasmari, Abdullah F.;  Alasmari, Fawaz;  Khan, Ajmal;  Ullah, Saeed;  Alam, Aftab;  Al-Harrasi, Ahmed;  Khan, Momin;  Ali, Shaukat
收藏  |  浏览/下载：4/0  |  提交时间：2025/04/27
Oxadiazole  & Acy  3,4-dihydroxyphenylacetic acid  Spectroscopy  Molecular docking and DFT  -glucosidase  
Effects of pH on the corrosion behavior of 316L SS in SMRs for boron-free lithium-containing high-temperature water: Experiments and calculations 期刊论文
SURFACES AND INTERFACES, 2025, 卷号: 56, 页码: 14
作者:  Shan, Hongmei;  Bai, Zhengqing;  Wei, Shichen;  Yuan, Yukun;  He, Zhangping;  Wang, Xu;  Wang, Changgang;  Xu, Jian
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
Lithium hydroxide corrosion  High temperature corrosion  TEM  Stainless steel  Molecular dynamics  
Synthesis and Multi-Target Inhibition of Bis-Schiff Bases of Barbituric Acid: in Vitro α-glucosidase, α-amylase Inhibitory Activities With Docking and DFT Studies 期刊论文
CHEMISTRYSELECT, 2025, 卷号: 10, 期号: 1, 页码: 16
作者:  Zahir, Mahnoor;  Alam, Aftab;  Jan, Faheem;  Khan, Ajmal;  Alasmari, Abdullah F.;  Alasmari, Fawaz;  Khan, Momin;  Al-Harrasi, Ahmed
收藏  |  浏览/下载：3/0  |  提交时间：2025/04/27
Anti-diabetic  Alpha-amylase inhibitions  Alpha-glucosidase  Barbituric acid  Molecular docking and dft  Spectroscopy  
Molecular dynamics simulations of the shear and tensile mechanical properties of rare-earth metal erbium based on deep-learning potential 期刊论文
MATERIALS TODAY COMMUNICATIONS, 2024, 卷号: 41, 页码: 11
作者:  Xue, Hong-Tao;  Chang, Zhen;  Li, Juan;  Yang, Yan-Hong;  Ren, Jun-Qiang;  Zhang, Yong;  Tang, Fu-Ling;  Lu, Xue-Feng;  Li, Jun-Chen
收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27
Deep-learning potential  Molecular dynamic simulations  First-principles calculations  Rare-earth erbium  Basal/prismatic interfaces  Shear and tensile deformations  
Synthesis, Urease Inhibitory Activity, Molecular Docking, Dynamics, MMGBSA and DFT Studies of Hydrazone-Schiff Bases Bearing Benzimidazole Scaffold 期刊论文
CHEMISTRY & BIODIVERSITY, 2024, 页码: 15
作者:  Shakoor, Abdul;  Jan, Faheem;  Rahman, Sudais;  Ali, Mumtaz;  Ibrahim, Muhammad;  Khan, Hammad;  Alam, Aftab;  Khan, Ajmal;  Ali, Abid;  Al-Olayan, Ebtesam;  Abukhadra, Mostafa R.;  Al-Harrasi, Ahmed;  Khan, Momin
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
Hydrazone-Schiff bases  Benzimidazole  Urease inhibition  Spectroscopy  Molecular docking  
High-Stable All-Iron Redox Flow Battery with Innovative Anolyte based on Steric Hindrance Regulation 期刊论文
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2024, 页码: 10
作者:  Yang, Jiahui;  Wei, Wei;  Zhou, Chengxi;  Yan, Hui;  Che, Hangxin;  Hao, Leiduan;  Tan, Xinyi;  Robertson, Alex W.;  Wu, Tai-Sing;  Soo, Yun-Liang;  Tang, Ao;  Sun, Zhenyu
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
Redox flow batteries  Ferrous complexes  Steric hindrance effect  Stability  Molecular dynamics simulation  
Synthesis and Evaluation of Some Novel 1,3-Dimethylbarbituric Acid Derivatives as Potent Anti-Urease Agents: Comprehension through In Vitro, Molecular Docking, and DFT Investigations 期刊论文
RUSSIAN JOURNAL OF BIOORGANIC CHEMISTRY, 2024, 卷号: 50, 期号: 5, 页码: 1609-1626
作者:  Gul, Misbah;  Jan, Faheem;  Alam, Aftab;  Ahmad, Imtiaz;  Habib, Uzma;  Khan, Momin;  Alasmari, Abdullah F.;  Alasmari, Fawaz;  Khan, Ajmal;  Al-Harrasi, Ahmed
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
barbituric acid  bis-hydrazide-hydrazone  urease inhibition  NMR spectroscopy  molecular docking study  
Thiosemicarbazone derivatives as potent antidiabetic agents: Synthesis, in vitro, molecular docking and DFT investigations 期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2024, 卷号: 1311, 页码: 15
作者:  Jan, Faheem;  Idris, Sana;  Waheed, Mahnoor;  Alam, Aftab;  Alasmari, Abdullah F.;  Alasmari, Fawaz;  Khan, Momin
收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27
Thiosemicarbazones  Hydrazone-Schiff bases  Diabetes mellitus  alpha-glucosidase  alpha-amylase  DFT and molecular docking  
Pt Schwarz crystals stabilized by minimal-surface grain boundaries and twins at the grain size limit 期刊论文
ACTA MATERIALIA, 2024, 卷号: 276, 页码: 10
作者:  Fu, H. L.;  Zhou, X.;  Gao, Z. P.;  Jin, Z. H.;  Li, X. Y.;  Lu, K.
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
Schwarz crystal  Platinum  Polycrystal  Grain boundaries  Mechanical twinning  Structural stability  Hall-petch relationship  Molecular dynamics  
Pt Schwarz crystals stabilized by minimal-surface grain boundaries and twins at the grain size limit 期刊论文
ACTA MATERIALIA, 2024, 卷号: 276, 页码: 10
作者:  Fu, H. L.;  Zhou, X.;  Gao, Z. P.;  Jin, Z. H.;  Li, X. Y.;  Lu, K.
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
Schwarz crystal  Platinum  Polycrystal  Grain boundaries  Mechanical twinning  Structural stability  Hall-petch relationship  Molecular dynamics