In Silico Study of Coumarins: Wedelolactone as a Potential Inhibitor of the Spike Protein of the SARS-CoV-2 Variants by Saurav Katuwal, Siddha Raj Upadhyaya, Rishab Marahatha, Asmita Shrestha, Bishnu P. Regmi, Karan Khadayat, Saroj Basnet, Ram Chandra Basnyat, Niranjan Parajuli

“…The top 10 best-docked coumarins were further analyzed to understand their binding interactions against the spike proteins of other variants (wild-type, Alpha, Beta, Gamma, and Delta), and these studies also demonstrated decent binding energies. …”
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Molecular Mechanism of Targeted Inhibition of Pancreatic Lipase and Cholesterol Esterase by Hempseed Peptides by YIN Hao, ZHU Jiangxiong, ZHAO Haiyun, ZHONG Yu, WANG Danfeng, DENG Yun

“…Further analysis using molecular docking simulations showed that hydrogen bonding, salt bridges, and cation-π interactions played crucial roles in peptide-enzyme binding. …”
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Sculpting multi-epitope vaccine against Monkeypox viral strains using immunoinformatics by Zaira Rehman, Ammad Fahim, Maryam Irtash

“…Based on docking scores and physicochemical profile the vaccine construct V1 with beta defensin adjuvant was selected for further analysis. …”
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Interaction of toll-like receptors and ACE-2 with different variants of SARS-CoV-2: A computational analysis by Azadeh Zahmatkesh, Elham Salmasi, Reza Gholizadeh

“…Methods: The RNA motifs for TLR7, TLR8 and a CpG motif for TLR9 were analyzed in different variants. Molecular docking and molecular dynamics (MD) simulations were performed to investigate receptor-ligand interactions. …”
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SUCCESSFUL TREATMENT OF PERIPROSTHESIS INFECTION BY TIGECYCLINE by S. K. Yarovoy, R. A. Khromov

“…In terms of the ineffectiveness of glycopeptides and carbapenems inflammatory process was docked with the help of new antibacterial agents "Tigecyclin" belonging to the class of glycylcyclines, structurally similar to tetracycline.The article is supplemented with a short analysis of the current data on antimicrobial resistance the most likely causative agents of infectious-inflammatory complications after Falloprosthesis. …”
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Direct and Indirect Drug Design Approaches for the Development of Novel Tricyclic Antipsychotics: Potential 5-HT2A Antagonist by Mahantesh Namdev Jadhav, Ganesh Rajendra Kokil, Shilpa Sudhakar Harak, Sanjay Baburao Wagh

“…Development of novel hybrid atypical tricyclic antipsychotic pharmacophore was achieved using direct (by measuring docking score of designed molecules on modelled 5- receptor) and indirect (current, clinically available therapeutic agents’ data) drug design approaches.…”
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Network pharmacology uncovers that secoisolariciresinol diglucoside ameliorate premature ovarian insufficiency via PI3K/Akt pathway by Yiqing Zhang, Xialu Liu, Zitong Zheng, Haiqiang Huang, Yurou Wang, Shuqin Wu, Yuan Shu, Yuxin Yang, Yufei Zhong, Pengfei Liao, Yongsong Wang, Zezheng Pan

“…In addition, molecular docking studies confirmed SDG’s high affinity for Akt1 and PI3Kγ, pinpointing the precise interaction sites. …”
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New insights into the mechanism of triphenyl phosphate and its metabolite diphenyl phosphate in diabetic kidney disease by Ting Fang, Qiaoyan Liu, Xinxin Huangfu, Hongkai Zhu, Hongwen Sun, Liming Chen

“…This study aims to investigate the potential impact of TPHP and its metabolite diphenyl phosphate (DPHP) on diabetic kidney disease using various methods, including network toxicology, molecular docking, and cell experiments like CCK8 assay and real-time-PCR. …”
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Fufang E’jiao Jiang’s effect on immunity, hematopoiesis, and angiogenesis via a systematic “compound-effect-target” analysis by Xiang Li, Xiao Xu, Ying Dong, Shusheng Fan, Xueyang Ren, Yuan Zheng, Jiamu Ma, Feng Zhang, Qingyue Deng, Xianxian Li, Yingyu He, Mengyu Sun, Wei Liu, Mengxia Li, Qing Xia, Yan Zhang, Gaimei She

“…Based on network pharmacology, molecular docking and in vivo activity assay, 6 compounds including jionoside A1, isoacteoside, echinacoside, acteoside, lobetyolin, and rehmannioside D were identified as active components of FEJ. …”
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Hydroxysafflor Yellow A Inhibits LPS-Induced NLRP3 Inflammasome Activation via Binding to Xanthine Oxidase in Mouse RAW264.7 Macrophages by Xiaolong Xu, Yuhong Guo, Jingxia Zhao, Ning Wang, Junying Ding, Qingquan Liu

“…In this study, we predicted the potential interaction between HSYA and xanthine oxidase (XO) via PharmMapper inverse docking and confirmed the binding inhibition via inhibitory test (IC50 = 40.04 μM). …”
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Phytochemical study and evaluation of the antidiabetic and antihyperglycemic activities of the fruit extracts of Physalis peruviana L. (Solanaceae) by Damien S.T. Tshibangu, Fortune S. Kavugho, Carlos N. Kabengele, Adrien T. Masunda, Gédéon N. Bongo, Giresse N. Kasiama, Domaine T. Mwanangombo, Clément L. Inkoto, Clément M. Mbadiko, Benjamin Z. Gbolo, Désiré M. Musuyu, Dorothée D. Tshilanda, Jean Paul K.N. Ngbolua, Pius T. Mpiana

“…(PP) fruit extracts as well as to determine the structure-activity relationship of some molecules from this plant using molecular docking. Medically, the plant has been used traditionally to treat diabetes and other diseases.The methanolic extract showed the highest yield of 12.01 %, while the lower yield of 2.74 % was observed in the ethyl acetate one. …”
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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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Design of Loading Test Rig used for Adjustable Gearbox based on LabVIEW by Wu Qianping, Li wei

“…According to the problem of the gearbox loading test rig can’t be automatically adjust,a method of three-dimensional adjustable structure improvement based on the cordwood is proposed,and the semi-automatic docking of different types of gearbox test is realized.At the same time,based on the NI 9232 dynamic signal acquisition module and using LabVIEW programming,the detection,data processing and related data storage of vibration signal in the gearbox running process are realized.Combining with the Modbus communication protocol based on LabVIEW,the programming of the control system of the loading test rig is carried out.…”
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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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Micromeria barbata for targeting MRSA virulence: In silico and in vitro studies by Shiraz Rawas, Nawal Al Hakawati, Amale Mcheik, Dalia El S El Badan

“…Stronger binding affinities between LE compounds and the SarA protein were obtained from molecular docking with ΔG values ranged from −10.9 to −11.6 were higher compared to SE compounds. …”
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Integrative bioinformatics approach identifies novel drug targets for hyperaldosteronism, with a focus on SHMT1 as a promising therapeutic candidate by Minyue Jia, Liya Lin, Hanxiao Yu, Zhichao Dong, Xin Pan, Xiaoxiao Song

“…Drug repurposing analysis identified four potential SHMT1-targeting compounds (Mimosine, Pemetrexed, Leucovorin, and Irinotecan), supported by molecular docking studies. The integration of multiple bioinformatics methods and experimental validation successfully identified novel drug targets for hyperaldosteronism. …”
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Exploring the mechanism of berberine treatment for atherosclerosis combined with non-alcoholic fatty liver disease based on bioinformatic and experimental study. by Shushu Wang, Kachun Lu, Liwen Lin, Gaijie Li, Yuxin Han, Zhichao Lin, Qingmin Chu, Kunsheng Wu, Peijian Liu, Guiting Zhou, Rui Peng, Chuanjin Luo

“…This study utilized various bioinformatics methods, including transcriptome analysis, weighted gene co-expression network analysis (WGCNA), machine learning, and molecular docking, to identify key genes and pathways involved in AS and NAFLD. …”
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