Potential of cumin essential oil as inhibitor of deamination during ensiling process: A meta-analysis and in-silico approach by Susanto Irwan, Mahendra Fachrur R., Rahmadani Mardiah, Ridwan Roni, Jayanegara Anuraga

“…This study intends to conduct virtual screening through molecular docking simulations of compounds derived from cumin essential oil as deamination inhibitors in silico, alongside a meta-analysis to validate their efficacy on fermentative products during ensiling. …”
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Genes related to neural tube defects and glioblastoma by Rui Cao, Yurong Liu, Kaixin Wei, Ning Jin, Yuxiang Liang, Ruifang Ao, Weiwei Pan, Xiang Wang, Xiuwei Wang, Li Zhang, Jun Xie

“…Our results indicated that two genes at mRNA and protein levels have been well verified in both NTDs mouse and GBM human samples, namely, Poli and Fgf1. Molecular docking and validating in vitro were performed for FGF1 against pazopanib by using Autodock and Biacore. …”
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Aurora kinase as a putative target to tick control by Bruno Moraes, Helga Gomes, Luiz Saramago, Valdir Braz, Luís Fernando Parizi, Gloria Braz, Itabajara da Silva Vaz, Carlos Logullo, Jorge Moraes, Ala Tabor

“…A pan AURK inhibitor (CCT137690) caused cell viability decline in the BME26 tick embryonic cell line. In silico docking assay showed an interaction between Aurora kinase and CCT137690 with exclusive interaction sites in Rm-AURKA. …”
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Interference of a phytoconstituent from Nymphaea lotus-derived ligand N-acetyl glucosamine with signaling receptors in diabetes mellitus development: A targeted computational analy... by Sunday Amos Onikanni, Tran Nhat-Phong Dao, Adewale Oluwaseun Fadaka, Halliru Zailani, Oluwafemi Shittu Bakare, Omolola Esther Amos, Ashwil Klein, Valens Munyembaraga, Morenike Grace Ajayi, Adebola Iyabode Akinjokun, Babatunji Emmanuel Oyinloye, Leandro Miranda-Alves

“…An in silico study was conducted to investigate its potential in targeting proteins related to diabetes. Molecular docking studies, toxicity prediction, examination of drug depiction, and Molecular Dynamics Simulation (MDs) of the ligands with the identified receptor target were conducted using the Schrödinger platform. …”
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Synthesis, biological evaluations, and in silico assessments of phenylamino quinazolinones as tyrosinase inhibitors by Sara Moghadam Farid, Shahram Moradi Dehaghi, Aida Iraji, Mohammad Mahdavi, Mina Saeedi

“…Antioxidant assessment of 9r compounds showed 24.67% inhibition at 100 µM. Molecular docking studies of these derivatives were conducted, revealing their proper fitting within the enzyme’s active site. …”
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Exploring Echinacea angustifolia for anti-viral compounds against Zika virus RNA-dependent RNA polymerase: a computational study by Mai M. El-Daly, Leena H. Bajrai, Thamir A. Alandijany, Isra M. Alsaady, Hattan S. Gattan, Meshari M. Alhamdan, Vivek Dhar Dwivedi, Esam I. Azhar

“…The top four compounds were further examined through re-docking procedures. To assess the robustness and effectiveness of these interactions, we performed molecular dynamics simulations along with calculations of the binding free energy and PCA analysis. …”
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Measuring the Cytochrome c Nitrite Reductase Activity—Practical Considerations on the Enzyme Assays by Célia M. Silveira, Stéphane Besson, Isabel Moura, José J. G. Moura, M. Gabriela Almeida

“…The catalytic parameters were discussed on the basis of the mediator reducing power and also taking into account the location of their putative docking sites with ccNiR. Due to the fast kinetics of ccNiR, electron delivering from reduced electron donors is rate-limiting in all spectrophotometric assays, so the estimated kinetic constants are apparent only. …”
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Study on Molecular Recognition between Euphorbia Factor L713283 and β-Tubulin via Molecular Simulation Methods by Shan Chang, Hong-qiu He, Ren Kong, Zhen-jian Xie, Jian-ping Hu

“…We further investigated the binding modes of L713283 with β-tubulin using molecular docking and molecular dynamics (MD) simulation methods. …”
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PRMT5 Inhibitor EPZ015666 Decreases the Viability and Encystment of <i>Entamoeba invadens</i> by Rigoberto Ortiz-Hernández, Elmer Joel Millán-Casarrubias, Jeni Bolaños, Susana Munguía-Robledo, Carlos Vázquez-Calzada, Elisa Azuara-Licéaga, Jesús Valdés, Mario Alberto Rodríguez

“…In addition, we performed 3D modeling of this enzyme, as well as its molecular docking with the PRMT5 inhibitor EPZ015666, which predicted the affinity of the drug for the active site of the enzyme. …”
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Curcumin mimics of potential chemoprevention with NQO1 induction properties by Dalia R. Aboshouk, Ahmed R. Hamed, Siva S. Panda, Mohamed S. Bekheit, M. Adel Youssef, Adel S. Girgis

“…Molecular modeling studies (including QSAR, molecular docking and molecular dynamics) were accessed supporting the observed biological profiles.…”
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Design, synthesis, and apoptotic antiproliferative action of new benzimidazole/1,2,3-triazole hybrids as EGFR inhibitors by Alshimaa A. Y. Ahmed, Anber F. Mohammed, Zainab M. Almarhoon, Stefan Bräse, Bahaa G. M. Youssif

“…Compounds 6i and 10e were also examined for their apoptotic potential, revealing that these compounds promote apoptosis by activating caspase-3, caspase-8, and Bax, while down-regulating the anti-apoptotic protein Bcl-2. Molecular docking experiments are thoroughly examined to validate the binding interactions of the most active hybrids, 6i and 10e, with the EGFR active site. …”
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Thiamine and Thiamine Pyrophosphate as Non-Competitive Inhibitors of Acetylcholinesterase—Experimental and Theoretical Investigations by Łukasz Szeleszczuk, Dariusz Maciej Pisklak, Błażej Grodner

“…The mechanisms of action of these compounds as potential inhibitors of AChE were evaluated using both experimental (enzymatic activity) as well as computational (molecular docking, molecular dynamics simulations, and MM-GBSA calculations) methods. …”
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Factors that influence worker behavior towards occupational safety and health using the SEM-PLS method at PT. Industri Kapal Indonesia (Persero) Makassar by Yan Herdianzah, A. Dwi Wahyuni P, Arfandi Ahmad, Aulia Marista Dewi Chantika, Anis Saleh, Asrul Fole, Nur Ihwan Safutra

“…IKI is a shipbuilding company owned by the Indonesian government which carries out several industrial activities such as ship building, repair and docking. The results of initial observations found that there were still workers in the production division who experienced work accidents and occupational diseases. …”
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Efficacy of Larimichthys crocea TASOR protein-derived peptide FAM286 against Staphylococcus aureus by Ritian Jin, Guanglei Wei, Rong Lin, Wenfeng Lin, Jude Juventus Aweya, Duo Liang, Wuyin Weng, Shen Yang

“…In addition, the non-bactericidal concentration of FAM286 could effectively inhibit the formation of biofilm and remove mature biofilm. Molecular docking experiments further verified the binding sites of FAM286 to S. aureus biofilm proteins SarA, AgrA, and Hld. …”
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In Vitro and In Silico Cytotoxic and Antibacterial Activities of a Diterpene from Cousinia alata Schrenk by Almira Zhanzhaxina, Yerlan Suleimen, Ahmed M. Metwaly, Ibrahim H. Eissa, Eslam B. Elkaeed, Raigul Suleimen, Margarita Ishmuratova, Kydyrmolla Akatan, Walter Luyten

“…The presence of the essential pharmacophoric features of histone deacetylase (HDAC) inhibitors in the structure of grindelic acid encouraged us to run a molecular docking study against the HDAC enzyme to understand its mechanism of action on a molecular level. …”
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Targeting NANOS1 in triple-negative breast cancer: synergistic effects of digoxin and PD-1 inhibitors in modulating the tumor immune microenvironment by Tangyi Wang, Yadian Lei, Jingwei Sun, Li Wang, Yuxin Lin, Zhijing Wu, Shoude Zhang, Chengzhu Cao, Chengzhu Cao, Chengzhu Cao, Haiyan Wang, Haiyan Wang, Haiyan Wang

“…Immunoinfiltration analysis indicated a negative correlation between NANOS1 levels and activated NK cells. Molecular docking identified Dig and AA as high-affinity binders of NANOS1. …”
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Investigating new drugs from marine seaweed metabolites for cervical cancer therapy by molecular dynamic modeling approach by Sk Injamamul Islam, Sheikh Sunzid Ahmed, Sarower Mahfuj, Gunjan Das, Md. Mohaimenul Islam Tareq, Mazen Almehmadi, Mamdouh Allahyani, Naif Alsiwiehri, Partha Biswas, Md. Nazmul Hasan, Foysal Ahammad

“…The investigations included molecular docking, ADMET test, MD simulation, and MM/GBSA analysis to identify three lead seaweed drug-like compounds: BC008 (-8.9 kcal/mol), RL379 (-8.9 kcal/mol), and BC014 (-8.7 kcal/mol). …”
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Integrative genetics and multiomics analysis reveal mechanisms and therapeutic targets in vitiligo highlighting JAK STAT pathway regulation of CTSS by Zi-yue Dong, Ming-jie He, Yong-kai Yu, Fang Wang, Peng-yuan Zhao, De-long Ran, De-shuang Fu, Qing He, Run-ping Yang, Jiang-an Zhang

“…Our GWAS-meta analysis pinpointed five druggable genes: ERBB3, RHOH, CDK10, MC1R, and NDUFAF3, and underwent drug target exploration and molecular docking. SMR analysis linked CTSS, CTSH, STX8, KIR2DL3, and GRHPR to vitiligo through pQTL and eQTL associations. …”
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Geometric Simulation Approach for Grading and Assessing the Thermostability of CALBs by B. Senthilkumar, D. Meshachpaul, R. Rajasekaran

“…Finally, computational docking analysis showed an increase in the binding affinity of CALB and its substrate (triglyceride) in mutant CALB with Atomic Contact Energy (ACE) of −91.23 kcal/mol compared to native CALB (ACE of −70.3 kcal/mol). …”
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Synthesis and Structural Insight into the Bioactivity of Imines with 1,5-Dimethyl-2-Phenyl-1H-Pyrazol-3(2H)-One Structural Unit Derived from Phenolic Aldehydes by Muamer Dizdar, Anela Topčagić, Monia Avdić, Danijela Vidic, Milka Maksimović

“…Additionally, the AChE-inhibitory activity of these compounds was investigated, revealing that the degree of hydroxylation and the introduction of a methoxy group significantly influenced their inhibitory efficacy. Molecular docking studies highlighted the main interactions between the imines and AChE, identifying the most energetically favourable binding sites. …”
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