Inhibition of human N myristoyltransferase 1 as a strategy to suppress cancer progression driven by myristoylation by Mohammed Merae Alshahrani

“…Redocking of optimized ligands into the active site of NMT-1 confirmed key interactions with catalytic residues Asp184, Asp471, Phe188, Tyr296, and His298. 500-ns molecular dynamics (MD) simulations (in triplicate) demonstrated that compound 24,289,547 consistently retained stable binding, as evidenced by low root-mean-square deviation (RMSD) values, persistent hydrogen bond interactions, and tightly clustered conformations in principal component analysis (PCA). …”
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Fracture Resistance of Endodontically Treated Teeth Restored with Endocrown, Full Veneer Crowns and Onlays Made of Lithium Disilicate Glass Ceramic: An In-vitro Study by Shefali Singla, Lalit Kumar, Sunint Singh, Naveen Yadav, Dhananjay Arora, Charnpreet Singh

“…Results: Mean fracture load and standard deviation for each group were calculated, and Chi-square test and Post Hoc Test, Turkey HSD test, were applied to find statistical significance. …”
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N-[(1RS)-camphane-2-ylidene]aniline: A novel efficient liquid UV absorber for 3D printing by N. V. Sidorenko, M. A. Vaniev, Iu. M. Mkrtchyan, N. A. Salykin, A. A. Vernigora, I. A. Novakov

“…The conversion degree of double bonds determined from differential scanning calorimetry results for a photopolymerizable composition containing camphor anil are almost identical to that for the composition without a UV absorber. …”
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African walnut (Plukenetia conophora) oil improves glucose uptake and metabolic activities in erythrocytes by Ochuko L. Erukainure, Chika I. Chukwuma

“…Molecular dynamics simulation further revealed strong protein-ligand relationships between hemoglobin the oil’s constituents as revealed by root mean square deviation, root mean square fluctuation, solvent accessible surface area, and radius of gyration values, with hydrogen, hydrophobic, ionic bonds and water bridges contributing to the stability of the protein-ligand complex. …”
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Epicatechin gallate and anabsinthin: effective inhibitors of Xanthomonas citri for citrus canker control by Sk Aftabul Alam

“…Additionally, the higher hydrogen (H) bond count (11 and 3, respectively) suggests a steady and reliable interaction over the course of the simulation. …”
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Characterization of Novel ACE-Inhibitory Peptides from <i>Nemopilema nomurai</i> Jellyfish Venom Hydrolysate: In Vitro and In Silico Approaches by Ramachandran Loganathan Mohan Prakash, Deva Asirvatham Ravi, Du Hyeon Hwang, Changkeun Kang, Euikyung Kim

“…To assess the structural stability of the ACE–peptide complexes, molecular dynamics simulations were performed. Root mean square deviation (RMSD) and root mean square fluctuation (RMSF) analyses provided insights into complex stability, while interaction fraction analysis elucidated key bond types and residue–ligand contacts involved in binding. …”
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Dynamic migration of phenolics in microwaved combined cooked sorghum: Focus on the polyphenols interact with starch/protein by Lei Xu, Xuejian Song, Di Yao, Changyuan Wang, Xinmiao Yao, Zhijiang Li

“…Molecular docking results exhibited that 6 flavonoids could also bind to the kafirin via hydrogen bonds and hydrophobic interaction during cooking. …”
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Identification of potential dual α-amylase and α-glucosidase inhibitory peptides from Humulus scandens through multi-step virtual screening, molecular docking, ligand efficiency an... by De Xin Dang, Shi Qi Xu, Desheng Li, Huan Wang, Xinhua Xia, Shaoyong Xu

“…Molecular docking analysis showed that YPW established stable interactions with α-glucosidase and α-amylase through hydrogen bonds, hydrophobic interactions, van der Waals forces, and electrostatic forces. …”
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Rosemarinic Acid-Induced Destabilization of Aβ Peptides: Insights from Molecular Dynamics Simulations by Liang Zhao, Weiye Jiang, Zehui Zhu, Fei Pan, Xin Xing, Feng Zhou, Lei Zhao

“…This destabilization is primarily attributed to the disruption of native hydrogen bonds and hydrophobic interactions in the presence of two RosA molecules. …”
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Investigating small molecules in propolis as Nipah virus glycoprotein (NiV-G) inhibitors through molecular interaction studies by Muaz Faruque, Md Afjalus Siraj, Md Nazmul Hasan Zilani, Asish Kumar Das, Md Anisuzzman, Md Monirul Islam

“…Investigation of root-mean-square deviation (RMSD), root mean square fluctuations (RMSF), radius of gyration (Rg), solvent accessible surface area (SASA), molecular surface area (MolSA), binding free energy (MM-PBSA), the complexity of hydrogen bonds (HBs), and secondary structure of ligand-target interactions for 100 ns by molecular dynamics (MD) simulation study further supported the docked complex's stability and compactness. …”
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Exploring surface chemistry and electrical performance of zinc tin oxide thin films with controlling elemental composition grown by atomic layer deposition by Dong-Hyun Lim, Ae-Rim Choi, Seung-Wook Ryu, Kyung-Won Park, Ji-Hye Choi, Il-Kwon Oh

“…The results indicate that increasing the Sn content decreases the number of oxygen vacancies in the films because of the stronger bond strength between Sn and O. Thin-film transistors (TFTs) are fabricated using ZTO films with different Sn compositions, and their electrical properties were evaluated. …”
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Rapid Two-Step Isolation of Kaempferol from the <i>Hosta plantaginea</i> Flower and Its Anti-Inflammatory Mechanism: Evidence from Network Pharmacology, Molecular Docking, Molecula... by Yating Yang, Bowei Xia, Huan Ouyang, Junyu Guo, Qingya Hu, Li Yang, Junwei He

“…The analysis metrics included binding ability, the root mean square deviation (RMSD), radius of gyration, free energy landscape, solvent-accessible surface area, hydrogen bond count, RMS fluctuation, free binding energy, amino acid residue free energy decomposition, and principal component analysis. …”
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In silico and In vitro profiling of lariciresinol against PLA2: A molecular approach to regulate inflammation by Fathimath Henna, G. Arun Kumar, Amritha Thaikkad, T.K. Varun, E. Jayadevi Variyar, Rajesh Raju, J. Abhithaj

“…The results from the binding energy analysis and MD simulations revealed stable interactions with key catalytic residues, supporting its proposed mechanism of action.Further in silico analysis of Root Mean Square Deviation, Root Mean Square Fluctuation, Radius of Gyration, H-bonds, Solvent Accessible Surface Area, and Free Energy Landscape validated the results. …”
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Features of the defect structure of LiNbO3:Cu crystals and their manifestation in the IR absorption spectrum in the region of stretching vibrations of hydrogen atoms OН– -group by N.V. Sidorov, L.A. Bobreva, M.N. Palatnikov, A.Yu. Pyatyshev, M.K. Tarabrin, A.A. Bushunov

“…This occurs due to an increase in the O–O bond lengths. In this case, a new absorption band with a frequency of 3487 cm-1, corresponding to the VLi-OH complex defect, is recorded in the IR spectrum. …”
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Molecular screening and dynamics simulation reveal potential phytocompounds in Swertia chirayita targeting the UspA1 protein of Moraxella catarrhalis for COPD therapy. by Md Moin Uddin, Md Shydhur Rahman Chowdhury, Md Arju Hossain, Asif Ahsan, Md Tanvir Hossain, Abdul Barik, Md Arif Hossen, Md Faisal Amin, Rafsan Abir, Mohammad Shah Alam, Md Habibur Rahman, M Nazmul Hoque

“…Throughout the simulations, intermolecular interactions such as hydrogen bonds and hydrophobic contacts were maintained. Additionally, the compounds demonstrated strong affinity, as indicated by negative binding free energy values. …”
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Exploring the mechanisms and targets of proton pump inhibitors-induced osteoporosis through network toxicology, molecular docking, and molecular dynamics simulations by Yaqi Mu, Yaqi Zhou, Xinan Zhang, Yiming Shao

“…Molecular dynamics simulations confirmed the structural stability of these complexes, characterized by low root mean square deviation and root mean square fluctuation values and consistent hydrogen bond formation.ConclusionThis study identified EGFR, ESR1, and SRC as key regulatory genes in PPIs-induced osteoporosis, highlighting their roles in bone metabolism. …”
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Evaluation of commercial point-of-care glucometers for detection and monitoring of neonatal hypoglycemia in resource-constrained settings by Meaghan Bond, Elizabeth Asma, Joseph Peterson, Lauren Oparah, Millicent Alooh, Danica Kumara, Z. Maria Oden, Chinyere Ezeaka, Elizabeth Molyneux, Rebecca Richards-Kortum

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Unveiling the Polypharmacological Potency of FDA-Approved Rebamipide for Alzheimer’s Disease by Israa J. Hakeem, Hadil Alahdal, Hanadi M. Baeissa, Tahani Bakhsh, Misbahuddin Rafeeq, Alaa Hamed Habib, Mohammed Matoog Karami, Maryam A. AL-Ghamdi, Ghadeer Abdullah, Abeer Al Tuwaijri

“…Molecular interaction fingerprints revealed consistent hydrogen bonding, hydrophobic contacts, and π-π stacking interactions. …”
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Creep Model of Weakly Cemented Soft Rock Considering Damage and Secondary Development in FLAC3D by Junhong Huang, Shanchao Hu, Xuelong Li, Shihao Guo, Chenxi Zhang, Zhihao Gao, Jinhao Dou, Dawang Yin, Yafei Cheng

“…The damage creep model is numerically implemented through secondary development in FLAC3D 6.0, with simulation results showing less than 5% deviation from experimental data and the failure mode is similar. …”
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Drug Repurposing for Targeting ISL LIM Homeobox 2 in Treatment of Endometriosis: A Computational Study by Soodeh Mahdian, Raha Favaedi, Gelareh Mikaeeli, Ashraf Moini, Maryam Shahhoseini

“…Molecular dynamics (MD) simulations of these six complexes showed that Ivermectin displayed the lowest root mean square fluctuation (RMSF) and root mean square deviation (RMSD), as well as the highest count of hydrogen bonds and number of contacts, which indicated a more stable forma­tion of this complex with ISL2.Conclusion: Although these six drugs appear to be promising candidates for modulating endometriosis, Ivermectin is more likely to effectively inhibit ISL2.…”
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