Comprehensive metabolite profiling and evaluation of anti-nociceptive and anti-inflammatory potencies of Nypa fruticans (Wurmb.) leaves: Experimental and in-silico approaches by Farhana Islam, Md. Aktaruzzaman, Md. Tarikul Islam, Fariya Islam Rodru, Saquiba Yesmine

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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

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Co-Localized in Amyloid Plaques Cathepsin B as a Source of Peptide Analogs Potential Drug Candidates for Alzheimer’s Disease by Marilena K. Theodoropoulou, Konstantina D. Vraila, Nikos C. Papandreou, Georgia I. Nasi, Vassiliki A. Iconomidou

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Design, Expression, and Inhibitory Effects of Antagonistic Single-Chain Platelet-Derived Growth Factor on Lung Cancer Cells by Salim Alhafyan

Subjects: “…: platelet-derived growth factor; pdgf; antagonist; cancer; molecular dynamics simulation; receptor dimerization; escherichia coli expression; mtt assay.…”
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Curcumin as a potential inhibitor of TGFβ3 computational insights for breast cancer therapy by Ali G. Alkhathami, Mohammad Y. Alshahrani, Saad Ali Alshehri, Nazim Nasir, Shadma Wahab

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Structural and free energy landscape analysis for the discovery of antiviral compounds targeting the cap-binding domain of influenza polymerase PB2 by Amr S. Abouzied, Saad Alqarni, Kareem M. Younes, Sanad M. Alanazi, Dana M. Alrsheed, Rawabi K. Alhathal, Bader Huwaimel, Akram M. Elkashlan

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THEORETICAL METHODS FOR INVESTIGATING PROTEIN THERMOSTABILITY AND THEIR APPLICATIONS IN BIOLOGY by N. A. Alemasov, E. S. Fomin

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Based on theoretical design simultaneous analysis of multiple neonicotinoid pesticides in beeswax by deep eutectic solvents extraction combined with UHPLC-MS/MS by Guodong Mu, Sha Yan, Fei Pan, Haitao Xu, Xu Jing, Xiaofeng Xue

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An in-depth study of indolone derivatives as potential lung cancer treatment by Mohammed Er-rajy, Mohamed El fadili, Radwan Alnajjar, Sara Zarougui, Somdutt Mujwar, Khalil Azzaoui, Hatem A. Abuelizz, Belkheir Hammouti, Menana Elhallaoui

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Computer simulation of the spatial structure of MUC 1 peptides capable of inhibiting apoptosis by N. V. Ivanisenko, I. N. Lavrik, V. A. Ivanisenko

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Impact of pathogenic mutations of the GLUT1 glucose transporter on solute carrier dynamics using ComDYN enhanced sampling [version 2; peer review: 2 approved, 1 approved with reser... by K. Anton Feenstra, Akiko Higuchi, Kei Yura, Sanne Abeln, Halima Mouhib

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Drug Target Investigation of <i>N</i>-<i>p</i>-Coumaroyl-<i>N</i>’-Caffeoylputrescine, a Naturally-Occurring Alkaloid Derived from <i>Saxifraga tangutica</i> by Chuang Liu, Jun Dang, Minchen Wu

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Anomalous entropy-driven kinetics of dislocation nucleation by Soumendu Bagchi, Danny Perez

“…These observations suggest possible explanations to previously observed unconventional deformation kinetics in both molecular dynamics simulations and experiments.…”
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Advancements in surface-enhanced femtosecond stimulated Raman spectroscopy: exploring factors influencing detectability and shapes of spectra by Pyrcz Patryk, Gawinkowski Sylwester

“…A combination of femtosecond stimulated Raman scattering and surface-enhanced Raman scattering, termed surface-enhanced stimulated Raman scattering (SE-FSRS), was proposed to leverage both temporal precision and sensitivity for advanced molecular dynamics analysis. During the initial successful implementations of this approach, unexpected spectral distortions were observed, and several potential explanations were proposed. …”
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Thiazolo-pyridopyrimidines: An in silico evaluation as a lead for CDK4/6 inhibition, synthesis and cytotoxicity screening against breast cancer cell lines by Chaithra R Shetty, C. S. Shastry, Parasuraman P, Srinivas Hebbar

“…To further evaluate stability, molecular dynamics simulations were conducted for the two most promising compounds within the binding site. …”
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Unveiling molecular insights: in silico exploration of TLR4 antagonist for management of dry eye syndrome by Kothandan Sudhakar, Neeru Dugar, Srikanth Jupudi, Ravichandran Ashwin, Kuppusamy Gowthamarajan

“…Among the three compounds, celastrol was the most stable based on molecular dynamics trajectory analysis from 100 ns in the catalytic pockets of 2Z63.pdb.pdb. …”
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INVESTIGATING CHOLAGOGUE AND CHOLERETIC ACTIVITY OF PEUMUS BOLDUS by Raphael S. F. Silva, Marcus Vinícius H. Faria, Joyce F. S. D. de Almeida, Tanos C. C. França

“…The packages MOPAC, AutoDock, GROMACS and g_mmpbsa were employed for structural optimization, molecular docking, molecular dynamics and bond energy calculations respectively. …”
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Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin by Andrea Fabara, Sebastián Cuesta, Fernanda Pilaquinga, Lorena Meneses

“…Silver nanoparticles seemed to have very good clearance properties in our molecular dynamics simulation because over a certain period of time, the silver cluster got far away from the biological molecules.…”
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Potential Azo-8-hydroxyquinoline derivatives as multi-target lead candidates for Alzheimer's disease: An in-depth in silico study of monoamine oxidase and cholinesterase inhibitors... by Fatima Zahra Guerguer, Bouchra Rossafi, Oussama Abchir, Yasir S Raouf, Dhabya Bakhit Albalushi, Abdelouahid Samadi, Samir Chtita

“…An exhaustive in silico analysis was conducted, encompassing docking studies, ADMET analysis, density functional theory (DFT) studies, molecular dynamics simulations, and subsequent MM-GBSA calculations to examine the pharmacological potential of these molecules with the specific targets of interest. …”
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Unbinding of alpha chain of hemoglobin in sickle and normal structures by Jhulan Powrel, Rajendra Prasad Koirala, Narayan Prasad Adhikari

“…The estimated parameters from sickle hemoglobin is compared to normal hemoglobin structure. Steered Molecular Dynamics (SMD) has been utilized to estimate the force required in breaking hydrogen bonds in given chains. …”
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