Moroccan natural products for multitarget-based treatment of Alzheimer's disease: A computational study. by Fatima Zahra Guerguer, Amal Bouribab, El Mehdi Karim, Meriem Khedraoui, Fatiha Amegrissi, Yasir S Raouf, Abdelouahid Samadi, Samir Chtita

“…These compounds exhibit favourable pharmacokinetic profiles and strong binding affinities for the five key targets associated with the disease. Density functional theory, molecular dynamics simulations, and MM-GBSA calculations further confirmed their structural stability, with a slight preference for C24, exhibiting superior intermolecular interactions and overall stability. …”
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Synthesis of Some Pyrimidine, Pyrazole, and Pyridine Derivatives and Their Reactivity Descriptors by Nour E. A. Abd El-Sattar, Eman H. K. Badawy, M. S. A. Abdel-Mottaleb

“…Molecular electronic structures have been modeled within density functional theory framework (DFT). Reactivity indices and electrostatic surface potential maps (ESP maps) allow us to establish trends that enable making predictions about chemical characteristics of the newly synthesized molecules and their proton transfer tautomers. …”
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Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study by Samuel Tetteh

“…The coordination behavior of the respective ions was further investigated by means of density functional theory (DFT) methods. The gas-phase complexes were fully optimized using B3LYP/GENECP functionals with 6-31G∗ and LANL2DZ basis sets. …”
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1,5-Dichloroethanoanthracene Derivatives As Antidepressant Maprotiline Analogs: Synthesis, DFT Computational Calculations, and Molecular Docking by Mujeeb A. Sultan, Renjith Raveendran Pillai, Eman Alzahrani, Ahmed A. Alsofi, Sadam A. Al-Qadhi, Rami Adel Pashameah

“…The chlorinated tetracyclic 1,5-dichloro-9,10-dihydro-9,10-ethanoanthracen-12-yl)-N-methylmethanamine 1, a maprotiline analog, has been synthesized via reduction and the Diels–Alder reaction followed by reductive amination of aldehyde 2.1D-NMR (DEPT) and 2D-NMR (HSQC, DQF-COSY) techniques were recruited for structural elucidation in addition to HRMS. Density functional theory calculations were performed to identify the possible isomers of the intermediate compound aldehyde 2; these calculations were in good agreement with experimental results where aldehyde 2 could exist in three isomers with comparable energies. …”
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Theoretical Study of the Chemical Properties and the Reaction Pathway of Decarbonylative Alkylative Esterification of Styrenes with Aliphatic Aldehydes by Meysam Madahi, Dadkhoda Ghazanfari, Sayed Ali Ahmadi

“…A cocatalyzed decarbonylative alkylative esterification of styrene derivatives with aliphatic aldehydes and iodobenzenediacetate to provide chain elongated benzoates was investigated by the density functional theory, and quantum theory of atoms in molecules analysis has been used. …”
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The Chalcogen (S, Se, and Te) Doping Effects on the Structural and Electronic Properties of Anatase (101) TiO2 Thin Surface Layers: DFT Study by Ihsan Erikat, Manal Alkhabbas, Bothina Hamad, Waed Alahmad

“…Therefore, more investigation is needed to extrapolate clear insights for technological development. Density functional theory (DFT) is used to investigate the effects of doping chalcogens (X) (X=S, Se, and Te) in the two layers (2L) and four layers (4L) anatase (101) TiO2 surfaces. …”
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Computational Modeling and Theoretical Calculations on the Interactions between Spermidine and Functional Monomer (Methacrylic Acid) in a Molecularly Imprinted Polymer by Yujie Huang, Qiujin Zhu

“…We employed density functional theory (DFT) to compute geometry, single-point energy, and binding energy (ΔE) of an MIP system, where spermidine (SPD) and methacrylic acid (MAA) were selected as template and functional monomer, respectively. …”
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Impact of Aqueous Extract Artemisia Herba-Alba Leaves as a Green Inhibitor against Acid Activation of 2024 Aluminum Alloy by Nacer Hechiche, Gérald Culioli, Abdelaziz Kadri, Dalila Boughrara, Amar Saal, F. Xavier Perrin

“…Liquid chromatography/high resolution mass spectrometry is used to identify the chemical constituents of the natural extract, and the most abundant phytochemicals for each subclass of metabolite are investigated using density functional theory (DFT) calculations. This study paves the way for further development of a plant that is particularly abundant in the desert regions of North Africa and has until now been used mainly for food for livestock and for pharmaceutical applications.…”
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Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon Nanotubes by Michael Mananghaya, Emmanuel Rodulfo, Gil Nonato Santos, Al Rey Villagracia

“…In this study, the effects of functionalization of some single-walled carbon nanotubes (SWCNTs) were investigated with the aid of density functional theory. The SWCNT model used in the study consists of a finite, (5, 0) zigzag nanotube segment containing 60 C atoms with hydrogen atoms added to the dangling bonds of the perimeter carbons. …”
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Complexation by γ-cyclodextrin as a way of improving anticancer potential of sumanene by Artur Kasprzak, Agnieszka Żuchowska, Hidehiro Sakurai

“…Here, we show that sumanene molecule exclusively forms 1:1 host-guest complexes with γ-cyclodextrin (γCD) or (2-hydroxypropyl)-γ-cyclodextrin (HP-γCD), as revealed by extensive spectroscopic studies supported with density functional theory (DFT) computations. Based on our preliminary biological studies, we discovered that the formation of such complexes resulted in the improvement of anticancer properties of sumanene, expressed by high cell viabilities in vitro of healthy human mammary fibroblasts (HMF) together with low viabilities of human breast adenocarcinoma cells (MDA-MB-231). …”
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The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe by Imad Khan, Sajid Khan, Javid Iqbal, H. A. Rahnamaye Aliabad, Zahid Ali, Iftikhar Ahmad

“…The calculations are performed using full potential linearized augmented plane waves (FP-LAPW) method, based on density functional theory (DFT). The structural properties are calculated with simple GGA (PBEsol), while the electronic and optical properties are calculated using mBJ-GGA. …”
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Molecular modelling of four penicillins: bencylpenicillin, phenoxymethylpenicillin, ampicillin and amoxicillin by Elso Manuel Cruz Cruz, Eslhey María Sánchez Domínguez

“…The molecular properties were calculated according to the Density Functional Theory, at a B3LYP/6-31G(d) level. The density of the atomic charges and the frontier orbitals were analyzed. …”
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Molecular Docking, Dynamics Simulations, ADMET, and DFT Calculations: Combined In Silico Approach to Screen Natural Inhibitors of 3CL and PL Proteases of SARS-CoV-2 by Sugumar Mohanasundaram, Porkodi Karthikeyan, Venkatesan Sampath, M. Anbazhagan, Sundramurthy Venkatesa Prabhu, Jamal M. Khaled, Muthu Thiruvengadam

“…The top-scored compounds were further analyzed for absorption, digestion, metabolism, excretion, and toxicity properties and density functional theory analysis. Our results indicated that glycyrrhizin exhibited better docking scores of -9.5 kcal/mol with main protease and -9.7 kcal/mol with papain-like protease. …”
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Ab initio Investigation of the Structural and Electronic Properties of Alkaline Earth Metal - TiO2 Natural Polymorphs by Jane Kathure Mbae, Zipporah Wanjiku Muthui

“…In this study, the structural and electronic properties of three polymorphs of TiO2 have been studied using density functional theory (DFT) as implemented in the Quantum ESPRESSO simulation package. …”
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London dispersion forces and steric effects within nanocomposites tune interaction energies and chain conformation by Baode Zhang, Snežana D. Zarić, Sonja S. Zrilić, Iosif Gofman, Barbara Heck, Günter Reiter

“…Calculation of the interaction energy and chain conformations of each PI upon CNT was performed by accurate density functional theory (DFT) calculations and molecular dynamic simulation (MDS). …”
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Theoretical Studies on the Design of Benzo[1,2-c:4,5-c’]bis[1,2,5]selenadiazole Acceptor-Based Organic Dyes by Taylor Dorlus, Jing Wang, Jerzy Leszczynski

“…In the present study, density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches were executed to investigate the impact of benzobisselenadiazole (BBSD) based organic dyes with interchangeable donor and acceptor units on their optical properties. …”
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Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM by Suha Wazzan, Nurten Urlu Ozalan

“…In addition, we employ density functional theory DFT calculations to optimize the molecular structures of platinum anticancer drugs and identify local reactive sites using Fukui functions. …”
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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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Theoretical Research on the Mechanism of the Dimerization Reactions of Alkyl Ketene by Zhiguo Zhang, Guoneng Li, Guilin Hu, Yaoyu Sun

“…All the geometric configurations of the stationary points on the reactions path were optimized with Gaussian03 employing density functional theory at the B3LYP/6-311G++(d, p) level by energy gradient technique. …”
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Effect of Electronegativity and Charge Balance on the Visible-Light-Responsive Photocatalytic Activity of Nonmetal Doped Anatase TiO2 by Jibao Lu, Hao Jin, Ying Dai, Kesong Yang, Baibiao Huang

“…The origin of visible light absorption and photocatalytic activity of nonmetal doped anatase TiO2 were investigated in details in this work based on density functional theory calculations. Our results indicate that the electronegativity is of great significance in the band structures, which determines the relative positions of impurity states induced by the doping species, and further influences the optical absorption and photocatalytic activities of doped TiO2. …”
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