Investigation of Scutellaria Barbata’s immunological mechanism against thyroid cancer using network pharmacology and experimental validation by Gen Ouyang, Yuangui Zhu, Zhehao Ouyang

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Identification of egg protein-derived peptides as xanthine oxidase inhibitors: virtual hydrolysis, molecular docking, and in vitro activity evaluation by Zhipeng Yu, Yaxin Cao, Ruotong Kan, Huizhuo Ji, Wenzhu Zhao, Sijia Wu, Jingbo Liu, David Shiuan

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Screening hepatoprotective effective components of Lonicerae japonica Flos based on the spectrum-effect relationship and its mechanism exploring by Song Wang, Lin Yang, Ajiao Hou, Songtao Liu, Liu Yang, Haixue Kuang, Hai Jiang

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Exploration of alcohol dehydrogenase EutG from Bacillus tropicus as an eco-friendly approach for the degradation of polycyclic aromatic compounds by Muhammad Naveed, Fatima Iqbal, Tariq Aziz, Ayesha Saleem, Tayyab Javed, Mahrukh Afzal, Muhammad Waseem, Metab Alharbi, Thamer H. Albekairi

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Elucidation of the Inhibitory Effect of Phytochemicals with Kir6.2 Wild-Type and Mutant Models Associated in Type-1 Diabetes through Molecular Docking Approach by Manaswini Jagadeb, V Badireenath Konkimalla, Surya Narayan Rath, Rohit Pritam Das

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Unveiling the toxicity of JWH-018 and JWH-019: Insights from behavioral and molecular studies in vivo and vitro by Fenghua Zhou, Yan Shi, Sujun Tan, Xiaoli Wang, Weicheng Yuan, Shuqi Tao, Ping Xiang, Bin Cong, Chunling Ma, Di Wen

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Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteins by Safin, Damir A.

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Essential oils from Amorpha fruticosa against hepatocellular carcinoma based on network pharmacology by Yixian Liu, Xiaojun Zhang, Jiacong Hao, Ying Zhao, Min Zou, Huiping Chen, Jintao Zhang

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Biological evaluation and interaction mechanism of beta-site APP cleaving enzyme 1 inhibitory pentapeptide from egg albumin by Zhipeng Yu, Sijia Wu, Wenzhu Zhao, Long Ding, David Shiuan, Fuping Zheng, Jianrong Li, Jingbo Liu

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Structural requirements and interaction mechanisms of ACE inhibitory peptides: molecular simulation and thermodynamics studies on LAPYK and its modified peptides by Biying Zhang, Jingbo Liu, Hedi Wen, Feng Jiang, Erlei Wang, Ting Zhang

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QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE by Ibrahim Tijjani Ibrahim, Adamu Uzairu, Balarabe Sagagi

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Identification of novel saltiness/saltiness enhancing peptides in egg proteins: Molecular docking, action mechanism and in vitro activity validation by Yaxin Cao, Linyuezhi Yan, Di Liu, Qian Zhang, Wenzhu Zhao, Lin Yuan, Yiding Yu, Zhipeng Yu

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Ellagic acid: A potent glyoxalase-I inhibitor with a unique scaffold by Al-Shar’i Nizar A., Al-Balas Qosay A., Hassan Mohammad A., El-Elimat Tamam M., Aljabal Ghazi A., Almaaytah Ammar M.

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Discovery of Anti-inflammatory Peptides from Channa argus Using Virtual Screening, Molecular Docking, and Cell Model by XIANG Huan, LU Meiming, CHEN Shengjun, HUANG Hui, HU Xiao, ZHAO Yongqiang, WEI Ya

Subjects: “…channa argus; anti-inflammatory peptides; virtual screening; molecular docking; cell model…”
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Clinical study, network pharmacology, and molecular docking of Kunxian capsule in treating idiopathic membranous nephropathy by Jia Lv, Xinyu Gao, Lihua Liu, Libing He, Geng Tian, Xuehong Lu

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Heterogeneous graph convolutional neural network for protein-ligand scoring by Kevin Crampon, Alexis Giorkallos, Xavier Vigouroux, Stephanie Baud, Luiz Angelo Steffenel

Subjects: “…molecular docking…”
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Chemical, Spectral, Biological, and Toxicological Studies of Some Benzene Derivatives Used in Pharmaceuticals: In Silico Approach by Emranul Kabir, M R O Khan Noyon, Md Rabiul Alam, Mr. Nasiruddin, Sajia Islam, Mahima Akter, Monir Uzzaman

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Spectroscopic (FT-IR and FT-Raman) and quantum chemical study on monomer and dimer of benznidazole from DFT and molecular docking approaches by Tirth Raj Paneru, Manoj Kumar Chaudhary, Poonam Tandon, Bhawani Datt Joshi, Beatriz Pinheiro Bezerra, Alejandro Pedro Ayala

Subjects: “…Molecular docking…”
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Targeting SLC4A4: A Novel Approach in Colorectal Cancer Drug Repurposing by Krunal Pawar, Pramodkumar P. Gupta, Pooran Singh Solanki, Ravi Ranjan Kumar Niraj, Shanker L. Kothari

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Bioassays and virtual screening to identify potent natural antifouling compounds from the brown macroalga Dictyota dichotoma by Ba-akdah Mohammad Abdulaziz, Satheesh Sathianeson

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