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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Development of a novel multi-epitope subunit mRNA vaccine candidate to combat Acinetobacter baumannii by Shiyang Ma, Fei Zhu, Peipei Zhang, Yizhong Xu, Ziyou Zhou, Hang Yang, Caixia Tan, Jie Chen, Pinhua Pan

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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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Carboxymethyl cellulose/shellac composite loaded with pomegranate extract and jojoba oil as anti-mycotic and anti-mycotoxigenic food packaging materials by Salah A. A. Mohamed, Amr Farouk, Adel G. Abdel-Razek, El-Shahat Nashy, Mohamed El-Sakhawy, Ahmed Noah Badr

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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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Exploring the therapeutic potential of 18β-Glycyrrhetinic acid in pulmonary arterial hypertension by integrating network pharmacology and experimental validation by Wenli Yang, Long Ma, Meidong Si, Fang Zhao, Ru Zhou

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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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Two previously undescribed triterpenoid saponins from the roots and rhizomes of Caulophyllum robustum Maxim by Cong-Yu Zhang, Yu-Mei Wang, Peng-Cheng Qiu, Jia-Yu Feng, Bing-Wen Wang, Yu Cao, Yi-Sha Wei, Yi-Tong Zhou, Hai-Feng Tang, Yun-Yang Lu, Qian Zhang

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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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Corallocarpus glomeruliflorus: Pharmacological potential revealed by phytochemical and in silico investigations by Fatima Saleh Naji Bin-Asal, Adel A.M. Saeed, Abdul-Rahman Alawi Bin Yahia

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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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AXL inhibitors selected by molecular docking: Option for reducing SARS-CoV-2 entry into cells by Galindo-Hernández Octavio, Vique-Sánchez José Luis

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Design, synthesis and evaluation of benzofuran-acetamide scaffold as potential anticonvulsant agent by Shakya Ashok K., Kamal Mehnaz, Balaramnavar Vishal M., Bardaweel Sanna K., Naik Rajashri R., Saxena Anil K., Siddiqui H. H.

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Mechanism of <italic>Coptis chinensis</italic> in Treatment of Type 2 Diabetes Mellitus Based on Network Pharmacology and Molecular Docking by LIU Huiling, TAN Dingying, HUANG Min, CHEN Pingping, ZHANG Wang

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Extraction, GC-MS analysis, cytotoxic, anti-inflammatory and anticancer potential of Cannabis sativa female flower; in vitro, in vivo and in silico by Waqas Safir, Arif Malik, Arif Malik, Haleema Saadia, Ayesha Zahid, Jinyao Li

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A Theoretical Study on the Efficacy and Mechanism of Combined YAP-1 and PARP-1 Inhibitors in the Treatment of Glioblastoma Multiforme Using Peruvian Maca <i>Lepidium meyenii</i> by Albert Gabriel Turpo-Peqqueña, Sebastian Luna-Prado, Renato Javier Valencia-Arce, Fabio Leonardo Del-Carpio-Carrazco, Badhin Gómez

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