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DFT studies on structure, electronics, bonding nature, NBO analysis, thermodynamic properties, molecular docking, and MM-GBSA evaluation of 4-methyl-3-[2-(4-nitrophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-amido]benzoic acid: a potent inhibitor of Graves’ disease
A calculation analysis on the molecular structure and energy of 4-methyl-3-[2-(4-nitrophenyl)-1,3-dioxo-2,3-dihydro-1 H -isoindole-5-amido]benzoic acid...
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Approach of Electronic Structure Calculations to Crystal
Nowadays, the importance of molecular crystals and solids with regular structures is increasing in both basic chemistry and applied fields. However,...
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Synthesis, in silico guided DNA-interaction analysis, in vitro anti-oxidant evaluation, and antibacterial assay of 4-amino-5-(2-benzylidenehydrazinyl)-2H-1,2,4-triazole-3(4H)-thiones
The current research contains synthesis, DNA-interaction analysis, in vitro anti-oxidant evaluation, and antibacterial assay of triazole-azomethine...
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Quantum Mechanical Calculation of Graphene Oxide Nanosheet Prepared via Modified Hummer Method: Role in Dye Degradation and Antibacterial Activity
AbstractThis paper reports the synthesis of graphene oxide nanosheet (GONS) through the modified Hummer’s method. The characterization was done by...
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Thio/carbohydrazone derivatives from iso(thio)/cyanates: preparation, structure elucidation, DFT studies, antimicrobial activity and DNA interactions
New thio/carbohydrazone derivatives ( 1–10 ) have been synthesized from various iso(thio)/cyanates. The chemical structures of synthesized compounds...
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Identification of apigenin-4’-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies
ContextIt is well known that antibiotic resistance is a major health hazard. To eradicate antibiotic-resistant bacterial infections, it is essential...
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Andrographolide-based potential anti-inflammatory transcription inhibitors against nuclear factor NF-kappa-B p50 subunit (NF-κB p50): an integrated molecular and quantum mechanical approach
The unregulated activation of nuclear factor-κB (NF-κB) is a critical event in the progression of various inflammatory diseases such as ulcerative...
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An in-silico investigation of volatile compounds in Tulsi and Ginger as a potent inhalant for SARS-CoV-2 treatment
The COVID-19 pandemic caused by SARS-CoV-2 still remains an interesting subject of study just as the exploration of natural compounds as therapeutic...
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Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme
Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid methods have become very popular schemes to incorporate environmental effects in the calculation...
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An Experimental Investigation Linked Detailed-Level Computer Modeling on the Corrosion Inhibitory Activity of 2-((1-benzyl-1H-1,2,3-triazol-4-yl) methyl) benzo(d)isothiazol-3(2H)-one 1,1-dioxide on E24 Steel in a 1 M HCl Environment
In the present study, our main objective was to assess the effect of a synthetic organic inhibitor namely 2-((1-benzyl-1H-1,2,3-triazol-4-yl) methyl)...
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Insights into the Inhibition of Mycolic Acid Synthesis by Cytosporone E Derivatives for Tuberculosis Treatment Via an In Silico Multi-target Approach
Tuberculosis (TB) caused by Mycobacterium tuberculosis ( Mtb ) remains a major global health threat. The treatment of TB is hampered by the emergence...
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Synthesis, structural characterization, thermal analysis, DFT, biocidal evaluation and molecular docking studies of amide-based Co(II) complexes
AbstractMany distinct amino acid and aromatic amine-derived transition metal complexes are used as physiologically active compounds. A few Cobalt...
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Identification of selective inhibitors for Janus kinase 1: an integrated drug repurposing strategy for breast cancer
Breast cancer is the most common type of cancer and is responsible for most cancer-related deaths. Existing breast cancer treatments have inherent...
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A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer
The epidermal growth factor receptor (EGFR) plays a key role in the pathogenesis of cancers of different types. It has been shown that EGFR and...
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Spectroscopic, computational DFT, in vitro, and molecular docking investigations of newly isolated 2, 3, 9, and 10-tetrahydroacridin-3-one from the methanolic extract of nilavembu kudineer chooranam
The Gaussian09 program was studied by using the optimized molecular structure with vibrational frequency assignments of 2, 3, 9, and 10...
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Identification of Phyto-Compounds from Ilex kudingcha as Inhibitors of Sterol-14α-Demethylase Protease: A Computational Approach Against Chagas Disease
Trypanosoma cruzi causes chagas disease, a life threating disease in non-endemic and endemic regions globally, the life cycle of T. cruzi strictly...
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A computational study of H-bonded networks in cyclic water clusters, (H2O)n (n = 3–12)
ContextWe have performed a detailed MM and DFT investigation of neutral water clusters (H 2 O) n ( n = 3–12). Our results show the trend of interaction...
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Novel paper-based potentiometric combined sensors using coumarin derivatives modified with vanadium pentoxide nanoparticles for the selective determination of trace levels of lead ions
Novel miniaturized Pb(II) paper-based potentiometric sensors are described using coumarin derivatives I and II as electroactive ionophores and nano...
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Demonstrating accuracy of the already proposed protocol for structure elucidation of cyclodextrin inclusion complexes by validation using quantitative ROESY analysis
In this study, we attempt to ascertain the accuracy of the structures determined using our previously developed method and hence the accuracy of our...
