The Possible Role of TLR2 in Chronic Hepatitis B Patients with Precore Mutation by Malihe Moradzadeh, Sirous Tayebi, Hossein Poustchi, Kourosh Sayehmiri, Parisa Shahnazari, Elnaz Naderi, Ghodratollah Montazeri, Ashraf Mohamadkhani

“…There was also a significant correlation between serum ALT and TLR-2 (r=0.46; P=0.01). Docking results illustrated residues within the N-terminus of truncated HBeAg and TLR2, which might facilitate the interaction of these proteins. …”
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4,6-Disubstituted pyrimidine-based microtubule affinity-regulating kinase 4 (MARK4) inhibitors: synthesis, characterization, in-vitro activity and in-silico studies by Ashanul Haque, Khalaf M. Alenezi, Mohd. Saeed Maulana Abdul Rasheed, Md. Ataur Rahman, Saleha Anwar, Shahzaib Ahamad, Dinesh Gupta

“…ATPase inhibition was carried out against the MARK4 enzyme. Molecular docking and molecular dynamics (MD) simulation at 500 ns was carried out against MARK4 (PDB: 5ES1). …”
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The antidepressant drug sertraline is a novel inhibitor of yeast Pah1 and human lipin 1 phosphatidic acid phosphatases by Geordan J. Stukey, Matthew R. Breuer, Natalie Burchat, Ruta Jog, Kollin Schultz, Gil-Soo Han, Matthew S. Sachs, Harini Sampath, Ronen Marmorstein, George M. Carman

“…Consistent with the inhibitory mechanism of sertraline and propranolol, molecular docking of the inhibitors predicts that they interact with non-catalytic residues in the haloacid dehalogenase-like catalytic domain of Pah1. …”
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Immunoinformatic strategy for developing multi-epitope subunit vaccine against Helicobacter pylori. by Md Nahian, Md Rasel Khan, Fabiha Rahman, Hossain Mohammed Reza, Imren Bayil, Tanjum Ahmed Nodee, Tabassum Basher, Mostafizur Rahaman Sany, Rabeya Najnin Munmun, S M Ariful Habib, Lincon Mazumder, Mrityunjoy Acharjee

“…The proposed vaccine candidates were evaluated based on population coverage, molecular docking, immune simulations, codon adaptation, secondary mRNA structure, and in silico cloning. …”
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Sodium butyrate regulates macrophage polarization by TGR5/β-arrestin2 in vitro by Miao Liu, Wen-jie Xie, Xu Zhang, Wei Wu, Guang Li, Lu Wang

“…Limited proteolysis mass spectrometry (Lip-MS) was used to further investigate the binding sites of butyric acid with its targets and molecular docking was employed to simulate their binding modes. …”
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Impact of Paracoccus sp. EGY7 carotenoids on triple-negative breast cancer cells: invitro study by Karim Abdelazim, Ahmed Hussein, Sherine N. Khattab, Shaymaa Essam El Feky, Nehad Noby

“…Cytotoxicity, migration tests and the expression of BAX and BCL-2 at the gene and protein levels were carried out to evaluate the therapeutic efficiency of the produced carotenoids. Molecular docking analysis estimated the binding affinity between zeaxanthin and BCL-2 protein. …”
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Interaction of α-Cembrenediol with Human Serum Albumin Based on Spectroscopic and Computational Analyses by Xian-Kun Su, Zhen-Chun Sun, Chang-You Zhao, Hui Yang, Tian-Ming Zhao, Chao Ma, Guo-Fei Zhu

“…To this end, we utilized various methods including UV absorption spectroscopy, steady-state fluorescence analysis, circular dichroism measurements, molecular docking studies, and molecular dynamics simulations. …”
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Immunoinformatics Approach to Design a Chimeric CD70-Peptide Vaccine against Renal Cell Carcinoma by Haideh Namdari, Farhad Rezaei, Fatemeh Heidarnejad, Mohammad Yaghoubzad-Maleki, Maryam Karamigolbaghi

“…Furthermore, refined 3D constructs were subjected to a range of analyses, encompassing structural B-cell epitope prediction and molecular docking. The chosen vaccine construct underwent diverse assessments such as molecular dynamics simulation, immune response simulation, and in silico cloning. …”
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Screening of Active Components and Key Targets of Radix Codonopsis in the Treatment of Gastric Cancer by Lijun Tang, Jinhui Chen, Jin Yin, Mingli Fang

“…In this study, the main active components and pharmacological mechanism of Radix Codonopsis in the treatment of gastric cancer were preliminarily explored based on network pharmacology and molecular docking. We obtained bioactive compounds and targets from Radix Codonopsis from the Chinese Medicine System Pharmacology Database (TCMSP) and constructed the active ingredient-target network of Codonopsis pilosula. …”
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Mechanism of Radix Bupleuri and Hedysarum Multijugum Maxim drug pairs on liver fibrosis based on network pharmacology, bioinformatics and molecular dynamics simulation. by Lefei Yu, Pan Yu, Yongchang Cao, Weiya Cao

“…This study aims to explore the mechanism of RB-HMM drug pairs in treating liver fibrosis by using network pharmacology, bioinformatics, molecular docking, molecular dynamics simulation technology and in vitro experiments. …”
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Andrographolide-encapsulated nanoliposomes with gum Arabic surface modification inhibits cervical cancer growth: In vitro and in silico approaches by Rahmalillah Khairiah, Dwi Hudiyanti, Parsaoran Siahaan, Fadzilah Adibah Abdul Majid, Enny Fachriyah, Nor Hafizah Zakaria

“…Strong contact was shown by the docking score and binding energy of AND binding to the HPV 18B E6 receptor, which were determined by molecular docking and dynamic simulations to be −6.72 kcal/mol and − 90.002 kJ/mol, respectively. …”
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The Phenolic Content of Pistacia lentiscus Leaf Extract and Its Antioxidant and Antidiabetic Properties by Hamza Bouakline, Saliha Bouknana, Mohammed Merzouki, Imane Ziani, Allal Challioui, Mohamed Bnouham, Abdesselam Tahani, Ali EL Bachiri

“…In order to explain the antidiabetic activity, molecular docking has been performed on the main constituents of the leaf extract. …”
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Biomarker discovery and phytochemical interventions in Alzheimer's disease: A path to therapeutic advances by Mithila Debnath, Mahir Azmal, Rashid Taqui, Moshiul Alam Mishu, Ajit Ghosh

“…Quercetin and Berberine have shown significant binding affinities to these biomarkers according to molecular docking studies, indicating their potential as effective treatment agents. …”
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Insights into the binding selectivity of harzianoic acids A and B to tetraspanin CD81 by Gérard Vergoten, Christian Bailly

“…The docking study paves the way to the design of small molecules targeting CD81. …”
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Membrane-bound model of the ternary complex between factor VIIa/tissue factor and factor X by Melanie P. Muller, Alex Mortenson, Josepha C. Sedzro, Po-Chao Wen, James H. Morrissey, Emad Tajkhorshid

“…Rigid-body docking generated 1 000 000 protein-only structures that predict the binding of key EC domains. …”
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In silico design of a multi-epitope vaccine against Mycobacterium avium subspecies paratuberculosis by Weiqi Guo, Weiqi Guo, Xinyu Wang, Jiangang Hu, Beibei Zhang, Luru Zhao, Luru Zhao, Guangdong Zhang, Jingjing Qi, Zuzhang Wei, Yanqing Bao, Mingxing Tian, Shaohui Wang

“…The designed vaccine was evaluated through molecular dynamics simulations, molecular docking, and immunological simulations. The results revealed the identification of five promising cross-protective antigens. …”
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p97 Inhibitors Possessing Antiviral Activity Against SARS-CoV-2 and Low Cytotoxicity by Rui Ding, Tiffany C. Edwards, Prithwish Goswami, Daniel J. Wilson, Christine D. Dreis, Yihong Ye, Robert J. Geraghty, Liqiang Chen

“…These compounds were tested for inhibition of p97, cytotoxicity, and antiviral activity against SARS-CoV-2. Molecular docking was also performed on selected inhibitors to shed light on their binding modes. …”
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Study on the Interaction of Serum Albumin and Micromolecule Compounds by Rui Huang, Zhi-Ning Xia, Min Yi, Bo-Lin Liu

“…In addition, molecular docking simulation and binding force investigation also manifested the same as above.…”
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C3AR1 as a target for preeclampsia: from bioinformatics and network pharmacology to experimental validation by Yongfeng Hu, Shaoqiang Li, Yunhui Hong, Dongxian Peng

“…Expression validation was conducted through the Gene Expression Omnibus (GEO) database. Molecular docking predicted interactions between BPA, PFOS, and C3AR1. …”
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HMOX1 as a potential drug target for upper and lower airway diseases: insights from multi-omics analysis by Enhao Wang, Shazhou Li, Yang Li, Tao Zhou

“…Single-cell RNA sequencing (scRNA-seq) data were used to determine the cellular localization and intercellular interactions of candidate genes. Molecular docking was used to identify potential therapeutic agents. …”
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