Structural Chemistry

(The TQCC of Structural Chemistry is 4. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-07-01 to 2024-07-01.)
Repurposing metocurine as main protease inhibitor to develop novel antiviral therapy for COVID-1949
Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate48
The use and misuse of van der Waals radii45
Simplify to understand: how to elucidate crystal structures?45
Substituent effects of nitro group in cyclic compounds42
Atom-based 3D-QSAR, molecular docking, DFT, and simulation studies of acylhydrazone, hydrazine, and diazene derivatives as IN-LEDGF/p75 inhibitors39
Multiple 3D- and 2D-quantitative structure–activity relationship models (QSAR), theoretical study and molecular modeling to identify structural requirements of imidazopyridine analogues as anti-infect34
Investigation of antioxidant activity of epigallocatechin gallate and epicatechin as compared to resveratrol and ascorbic acid: experimental and theoretical insights33
Destabilizing the structural integrity of COVID-19 by caulerpin and its derivatives along with some antiviral drugs: An in silico approaches for a combination therapy32
The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study29
Detection of nitrobenzene using transition metal doped C24: A DFT study28
Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses27
Antiviral phytocompounds “ellagic acid” and “(+)-sesamin” of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation s27
QSAR modeling of toxicities of ionic liquids toward Staphylococcus aureus using SMILES and graph invariants26
Transition metal-doped graphene nanoflakes for CO and CO2 storage and sensing applications: a DFT study25
3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents25
Structurally modulated D-π-D-A(Semiconductor) anchoring dyes to enhance the tunable NLO response: a DFT/TDDFT quest for new photovoltaic materials24
Novel pull–push organic switches with D–π–A structural designs: computational design of star shape organic materials23
Rational identification of small molecules derived from 9,10-dihydrophenanthrene as potential inhibitors of 3CLpro enzyme for COVID-19 therapy: a computer-aided drug design approach23
Discovery of small molecule PLpro inhibitor against COVID-19 using structure-based virtual screening, molecular dynamics simulation, and molecular mechanics/Generalized Born surface area (MM/GBSA) cal21
In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins21
Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages20
In silico discovery of multi-targeting inhibitors for the COVID-19 treatment by molecular docking, molecular dynamics simulation studies, and ADMET predictions20
Novel (thio)barbituric-phenoxy-N-phenylacetamide derivatives as potent urease inhibitors: synthesis, in vitro urease inhibition, and in silico evaluations19
Simplex representation of molecular structure as universal QSAR/QSPR tool19
In silico bioprospecting of taraxerol as a main protease inhibitor of SARS-CoV-2 to develop therapy against COVID-1919
2D-QSAR modeling, drug-likeness studies, ADMET prediction, and molecular docking for anti-lung cancer activity of 3-substituted-5-(phenylamino) indolone derivatives18
Identification of good and bad fragments of tricyclic triazinone analogues as potential PKC-θ inhibitors through SMILES–based QSAR and molecular docking18
Computational investigation of pyrrolidin derivatives as novel GPX4/MDM2–p53 inhibitors using 2D/3D-QSAR, ADME/toxicity, molecular docking, molecular dynamics simulations, and MM-GBSA free energy18
A comprehensive exploration of pharmacological properties, bioactivities and inhibitory potentiality of luteolin from Tridax procumbens as anticancer drug by in-silico approach17
The binding mechanism of ivermectin and levosalbutamol with spike protein of SARS-CoV-217
Combination and tricombination therapy to destabilize the structural integrity of COVID-19 by some bioactive compounds with antiviral drugs: insights from molecular docking study17
Novel architectures of boron17
Research of new acetylcholinesterase inhibitors based on QSAR and molecular docking studies of benzene-based carbamate derivatives16
In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment16
Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study16
Study of nonlinear optical responses of phytochemicals of Clitoria ternatea by quantum mechanical approach and investigation of their anti-Alzheimer activity with in silico approach16
In silico analysis of the molecular interaction and bioavailability properties between some alkaloids and human serum albumin16
Accurate estimation of enthalpies of formation for C-, H-, O-, and N-containing compounds using DLPNO-CCSD(T1)/CBS method15
Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications15
Structure and properties of 4-phenyl-5H-1,2,3-dithiazole-5-thione polyiodide with S−I+−S bridged complex15
Investigation and comparison of pristine/doped BN, AlN, and CN nanotubes as drug delivery systems for Tegafur drug: a theoretical study15
Quinolone and isoquinolone alkaloids: the structural-electronic effects and the antioxidant mechanisms15
In silico docking and ADME study of deketene curcumin derivatives (DKC) as an aromatase inhibitor or antagonist to the estrogen-alpha positive receptor (Erα+): potent application of breast cancer15
Alcohol molecular interaction studies on stair phosphorene nanosheets: a first-principles approach14
Machine learning lattice constants of zircon-group minerals MXO414
The predictive model for band gap prediction of metal oxide nanoparticles based on quasi-SMILES14
Phytochemicals as potential inhibitors for COVID-19 revealed by molecular docking, molecular dynamic simulation and DFT studies13
Ab initio-based kinetics of hydrogen atom abstraction from methyl propionate by H and CH3 radicals: a biodiesel model13
The 2021 chemistry Nobel laureates and asymmetric organocatalysis13
On using DFT to construct an IR spectrum database for PFAS molecules13
QSAR and QSAAR modeling of nitroimidazole sulfonamide radiosensitizers: application of small dataset modeling13
Effect of carboxylic acid and cyanoacrylic acid as anchoring groups on Coumarin 6 dye for dye-sensitized solar cells: DFT and TD-DFT study13
Synthesis, computational analyses, antibacterial and antibiofilm properties of nicotinamide derivatives13
Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection13
DFT/TD-DFT investigation of novel D–π–A configuration dyes for improving solar cell efficiency13
Molecular dynamic simulation suggests stronger interaction of Omicron-spike with ACE2 than wild but weaker than Delta SARS-CoV-2 can be blocked by engineered S1-RBD fraction12
Theoretical study of new LmDHODH and LmTXNPx complexes: structure-based relationships12
A DFT study of the conformational and electronic properties of echinatin, a retrochalcone, and its anion in the gas phase and aqueous solution12
K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents12
SMILES-based 2D-QSAR and similarity search for identification of potential new scaffolds for development of SARS-CoV-2 MPRO inhibitors12
The Lewis acidities of gold(I) and gold(III) derivatives: a theoretical study of complexes of AuCl and AuCl312
BODIPY dimers: structure, interaction, and absorption spectrum12
The dubious origin of beryllium toxicity11
De novo designing, assessment of target affinity and binding interactions against aromatase: Discovery of novel leads as anti-breast cancer agents11
A theoretical study of the structural and electronic properties of some titanocenes using DFT, TD-DFT, and QTAIM11
Structure–antioxidant activity relationships of dendrocandin analogues determined using density functional theory11
Structural determination of midazolam/beta-cyclodextrin inclusion complex by an already proposed protocol and molecular docking studies by quantitative analysis11
Design of novel SHP2 inhibitors using Topomer CoMFA, HQSAR analysis, and molecular docking10
A molecular docking simulation study on potent inhibitors against Rhizoctonia solani and Magnaporthe oryzae in rice: silver-tetrylene and bis-silver-tetrylene complexes vs. validamycin and tricyclazol10
Creating intense and refined NLO responses by utilizing dual donor structural designs in A-π-D-π-D-π-A type organic switches: computed device parameters10
Sensing behavior of pristine and doped C70 fullerenes to mercaptopurine drug: a DFT/TDDFT investigation10
Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives10
Adsorption behavior of anti-cancer procarbazine on the surface of on pristine, Al-, Si-, and C-doped B24N24 fullerenes based on the density functional theory10
Studies on hydrogen bonding of adrenaline/acetone and adrenaline/methanol complexes: computational and experimental approach10
A theoretical study of the stability and electronic properties of GenRu (n = 2–10) clusters and their sensitivity toward SO2 adsorption10
Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs10
Gaussian field-based comparative 3D QSAR modelling for the identification of favourable pharmacophoric features of chromene derivatives as selective inhibitors of ALR2 over ALR19
Quantum-mechanical assessment of the adsorption of nitric oxide molecules on the magnetic carbon nitride (C36N24)− fullerene9
A first principle study of hydrogen storage in titanium-doped small carbon clusters (C2nTin, n = 2–6)9
Conformational analysis and quantum descriptors of two bifonazole derivatives of immense anti-tuber potential by using vibrational spectroscopy and molecular docking studies9
Zwitterionization of common hemodialysis membranes: assessment of different immobilized structure impact on hydrophilicity and biocompatibility of poly aryl ether sulfone (PAES) and cellulose triaceta9
Consensus docking and MM-PBSA computations identify putative furin protease inhibitors for developing potential therapeutics against COVID-199
Calculated IR absorption spectra for perfluoroalkyl and polyfluoroalkyl (PFAS) molecules9
RETRACTED ARTICLE: A novel biosensor for gabapentin drug detection based on the Pd-decorated aluminum nitride nanotube9
Electronic structure, stability, and cooperativity of chalcogen bonding in sulfur dioxide and hydrated sulfur dioxide clusters: a DFT study and wave functional analysis8
Theoretical study of the structural and energetic properties of platinum clusters with up to 60 atoms8
Computational investigation of the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib: combined molecular dynamics simulation and free energy calculation8
Novel pull–push solar switches with a D-π-D-π-A framework of the thiophene core: computed absorbance/fluorescence ability with device parameters8
A DFT investigation of the host–guest interactions between boron-based aromatic systems and β-cyclodextrin8
Analysis of the nature of interaction between AlN nanocage and ibuprofen using quantum chemical study8
A selectivity study of polysubstituted pyridinylimidazoles as dual inhibitors of JNK3 and p38α MAPK based on 3D-QSAR, molecular docking, and molecular dynamics simulation8
Design of C-H-N-O based new hetero-cyclic high energy density molecules: a theoretical survey8
DFT study on binding of single and double methane with aromatic hydrocarbons and graphene: stabilizing CH…HC interactions between two methane molecules8
Detonation performance of nitroaromatic decorated carbon nanotubes8
In silico study to identify novel potential thiadiazole-based molecules as anti-Covid-19 candidates by hierarchical virtual screening and molecular dynamics simulations8
Computational analysis of carbazole-based newly efficient D-π-A organic spacer dye derivatives for dye-sensitized solar cells8
Fragment-based design of SARS-CoV-2 Mpro inhibitors8
How the ascorbic acid and hesperidin do improve the biological activities of the cinnamon: theoretical investigation8
Benzyl chloride and benzyl bromide adsorption studies on tetragonal silicane sheets—a DFT outlook8
Structural analysis of arylsulfonamide-based carboxylic acid derivatives: a QSAR study to identify the structural contributors toward their MMP-9 inhibition8
Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects8
Endocrine-disrupting potential of polybrominated diphenyl ethers (PBDEs) on androgen receptor signaling: a structural insight8
π-hole interactions of group III–VI elements with π-systems and Lewis bases: a comparative study8
Tuberculosis and HIV responses threatened by nCOVID-19: A situation prompting an in silico investigation of reported MbtA inhibitors for combined inhibition of SARS-CoV-2 and HIV-TB co-infection8
Molecular docking, PKPD, and assessment of toxicity of few chalcone analogues as EGFR inhibitor in search of anticancer agents8
Computational studies of diindole-based molecules for organic bulk heterojunction solar devices using DFT and TD-DFT calculations8
A simplistic computational procedure for tunneling splittings caused by proton transfer7
Electronic structures, bonding and energetics of non-heme mono and dinuclear iron-TPA complexes: a computational exploration7
Quercetin-induced apoptosis in HepG2 cells and identification of quercetin derivatives as potent inhibitors for Caspase-3 through computational methods7
QSPR models for water solubility of ammonium hexafluorosilicates: analysis of the effects of hydrogen bonds7
Electronic structures, bonding, and spin state energetics of biomimetic mononuclear and bridged dinuclear iron complexes: a computational examination7
Sensing the cathinone drug concentration in the human body by using zinc oxide nanostructures: a DFT study7
Identification of novel TMPRSS2 inhibitors against SARS-CoV-2 infection: a structure-based virtual screening and molecular dynamics study7
Topological characteristics of iterated line graphs in the QSAR problem: a multigraph in the description of properties of unsaturated hydrocarbons7
Electronic structures and ligand effect on redox potential of iron and cobalt complexes: a computational insight7
Identification of novel inhibitory candidates against two major Flavivirus pathogens via CADD protocols: in silico analysis of phytochemical binding, reactivity, and pharmacokinetics against NS5 from 7
Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations7
TDDFT investigation on electronically excited-state hydrogen-bonding properties and ESIPT mechanism for the 2-(1H-imidazol-2-yl)-phenol compound7
Design, synthesis, and in silico-in vitro antimalarial evaluation of 1,2,3-triazole-linked dihydropyrimidinone quinoline hybrids7
DFT study of carbaryl pesticide adsorption on vacancy and nitrogen-doped graphene decorated with platinum clusters7
DFT and MD simulations and molecular docking of co-crystals of octafluoro-1,4-diiodobutane with phenazine and acridine7
The self-organizing vector of atom-pairs proportions: use to develop models for melting points7
Borane derivatives of five-membered N-heterocyclic rings as frustrated Lewis pairs: activation of CO27
Electronic and vibrational properties of pristine and Cd, Si, Zn and Ge-doped InN nanosheet: a first principle study7
Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis7
Solvent influence on intramolecular interactions and aromaticity in meta and para nitroanilines7
A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory7
A DFT quest for effects of fused rings on the stability of remote N-heterocyclic carbenes7
Synthesis, spectral characteristics, and molecular structure of 2-(2,4-dichlorophenyl)-6-(2-methoxybenzyl)-4-(trichloromethyl)-4H-1,3,5-oxadiazine7
Towards the discovery of potential RdRp inhibitors for the treatment of COVID-19: structure guided virtual screening, computational ADME and molecular dynamics study6
NTO degradation by direct photolysis: DFT study6
Potentiality of carbon nanotube to encapsulate some alkylating agent anticancer drugs: a molecular simulation study6
Perceiving SARS-CoV-2 Mpro and PLpro dual inhibitors from pool of recognized antiviral compounds of endophytic microbes: an in silico simulation study6
Interactions between favipiravir and a BNC cage towards drug delivery applications6
Identification of some dietary flavonoids as potential inhibitors of TMPRSS2 through protein–ligand interaction studies and binding free energy calculations6
Density functional theory investigation on the degradation mechanisms of 3-nitro-1,2,4-triazol-5-one (NTO) in water6
Designing multi-epitope based peptide vaccine targeting spike protein SARS-CoV-2 B1.1.529 (Omicron) variant using computational approaches6
Computer modeling of some anti-breast cancer compounds6
The system of self-consistent QSPR-models for refractive index of polymers6
Electronic structures and energetic of metal(II)-superoxo species: a DFT exploration6
Unveiling the synthesis of spirocyclic, tricyclic, and bicyclic triazolooxazines from intramolecular [3 + 2] azide-alkyne cycloadditions with a molecular electron density theory perspective6
Adsorption of H2 molecules on B/N-doped defected graphene sheets—a DFT study6
Growth behavior and properties of (HF)1–16 clusters6
A comparative study of interplay effects between the cation-π and intramolecular hydrogen bond interactions in the various complexes of methyl salicylate with Mn+, Fe2+, Co+, Ni2+, Cu+, and Zn2+ catio6
The influence of exocyclic lone pairs on the bonding and geometry of type A mesoionic rings6
Superior performance of the machine-learning GAP force field for fullerene structures6
Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics6
Applying the Monte Carlo technique to build up models of glass transition temperatures of diverse polymers6
Synthesis, molecular docking and dynamics study of novel epoxide derivatives of 1,2,4-trioxanes as antimalarial agents6
The conceptual power of the Hellmann–Feynman theorem6
Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-26
Synthesis of some novel isatin-thiazole conjugates and their computational and biological studies6
A computational molecular docking study of camptothecin similars as inhibitors for topoisomerase 16
Using the Isalos platform to develop a (Q)SAR model that predicts metal oxide toxicity utilizing facet-based electronic, image analysis-based, and periodic table derived properties as descriptors5
Computational investigation of dimethoate and β-cyclodextrin inclusion complex: molecular structures, intermolecular interactions, and electronic analysis5
Molecular docking/dynamic simulations, MEP, ADME-TOX-based analysis of xanthone derivatives as CHK1 inhibitors5
The assessment of boron nitride nanotubes and functionalized carbon nanotubes as containers for anticancer drug delivery of dacarbazine and effect of urea on adsorption process by molecular dynamics5
Identification of FDA-approved drugs against SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) through computational virtual screening5
Assessment of activity of chalcone compounds as inhibitors of 3-chymotrypsin like protease (3CLPro) of SARS-CoV-2: in silico study5
Evolution the properties of C3N monolayer as anodes for lithium-ion batteries with density functional theory5
Quantum chemical investigation on D-π-A-based phenothiazine organic chromophores with spacer and electron acceptor effects for DSSCs5
Computational investigation, effects of polar and non-polar solvents on optimized structure with topological parameters (ELF, LOL, AIM, and RDG) of three glycine derivative compounds5
Investigation of structural, electronic, and antioxidant properties of calycopetrin and xanthomicrol as two polymethoxylated flavones using DFT calculations5
Graphene oxide and flavonoids as potential inhibitors of the spike protein of SARS-CoV-2 variants and interaction between ligands: a parallel study of molecular docking and DFT5
1,2,5-Oxadiazole-1,2,3,4-tetrazole-based high-energy materials: molecular design and screening5
The SN2 reaction and its relationship with the Walden inversion, the Finkelstein and Menshutkin reactions together with theoretical calculations for the Finkelstein reaction5
Metal cyamelurates: structural diversity caused by kinetic and thermodynamic controls5
Study of hydrogen adsorption by N+- and Si-decorated sumanene5
Energetic and geometric characteristics of the substituents. Part 1. The case of NO2 and NH2 groups in their mono-substituted derivatives of simple benzenoid hydrocarbons5
Equilibrium Molecular Structure of 3,3,6-trimethyl-1,5-diazabicyclo[3.1.0]hexane: the joint analysis of the gas-phase electron diffraction data and quantum chemical simulations5
Gaining deeper insights into 2,5-disubstituted furan derivatives as potent α-glucosidase inhibitors and discovery of putative targets associated with diabetes diseases using an integrative computation5
New molecular insights into dual inhibitors of tankyrase as Wnt signaling antagonists: 3D-QSAR studies on 4H-1,2,4-triazole derivatives for the design of novel anticancer agents5
Structure and intermolecular interactions of the fully negative solvatochromic merocyanine in the crystal phase5
Extra hydrogen-bonding and water chain altering water-mediated ground-state multiple proton transfer in 2-aminopyridine: a theoretical study5
Structures and magnetic and electronic properties of the O2-adsorbed Fe2N clusters5
A quest for stable bicyclic carbenes with one, two, and three carbenic centers at theoretical level5
Revealing the structural dynamics of feline serum albumin5
Prediction of CO2 and H2 solubility, diffusion, and permeability in MFI zeolite by molecular dynamics simulation5
DFT study of the radical scavenging activity of isoxanthohumol, humulones (α-acids), and iso-α-acids from beer5
Thermodynamic study on antioxidative action of cynandione A: a DFT approach5
Unveiling the reactivity of truxillic and truxinic acids (TXAs): deprotonation, anion…H–O, cation…O and cation…$${\varvec{\pi}}$$ interactions in TXA0…Y+ and TXA0…Z− complexes (Y = Li, Na, K; Z = F, C5
Methane adsorption properties of N-doped graphdiyne: a first-principles study5
Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study5
Tetranitro-diazinodiazines as high energy materials: computational investigation of structural aspects of fused heterocyclic backbone and isomerism5
Electride characteristics of M2(η5-E5)2 (M = Be, Mg; E = Sb5-)5
On the origins of isomorphous replacement in protein crystallography5
Exploring trimetallic clusters containing alkali and alkaline earth metal atoms with high activity for nitrogen activation5
Ideal polymethine state of merocyanines in the crystal5
2020 Physics Nobel laureate Roger Penrose and the Penrose pattern as a forerunner of generalized crystallography5
Theoretical investigation of structural parameters, reactivity behavior, and thermodynamic properties of Anderson polyoxometalate (POM)4
Exploration of superhalogen nature of Pt(CN)n complexes (n = 1–6) and their abilities to form supersalts and superacids: a DFT–D3 study4
Quantum study of symmetrical/asymmetrical charge and energy transfer in a simple candidate molecular switch4
Insight into the halogen-bonding interactions in the C6F5X···ZH3 (X = Cl, Br, I; Z = N, P, As) and C6F5I···Z (Ph)3 (Z = N, P, As) complexes4
Theoretical investigation on the biological activities of ginger and some of its combinations: an overview of the antioxidant activity4
The unique structure of [(C4H9)4N]3[Pb(NO3)5]—one step forward in understanding transport properties in tetra-n-butylammonium-based solid electrolytes4
The role of hydrogen bonds in thermodynamic and structural properties in binary mixtures of morpholine + 2-methylcyclohexanol: a combined experimental and computational study4
Adsorption of the guanine molecule over the pristine, Nb-, and Au-doped boron nitride nanosheets: a DFT study4
QSAR, molecular docking, and molecular dynamics simulation–based design of novel anti-cancer drugs targeting thioredoxin reductase enzyme4
Molecular docking and density functional theory studies of potent 1,3-disubstituted-9H-pyrido[3,4-b]indoles antifilarial compounds4
Understanding structural characteristics of PARP-1 inhibitors through combined 3D-QSAR and molecular docking studies and discovery of new inhibitors by multistage virtual screening4
Structural analysis of (R)-3-methylcyclohexanone conformers4
Synthesis and crystal structures of 7,8-bromo (dibromo)-3-tert-butylpyrazolo[5,1-c][1,2,4]triazines4
Synthesis, NoSpherA2 refinement, and noncovalent bonding of abiraterone bromide monohydrate4
Anticancer activity and docking study of flavone derivatives as peroxisome proliferator-activated receptorγ inhibitors4
A DFT insight into structure, NBO, NCI, QTAIM, vibrational, and NLO properties of cationic amino acid ionic liquid [Pro-H]+BF4−4
Designing specific inhibitors against dihydrofolate reductase of W. bancrofti towards drug discovery for lymphatic filariasis4
Fighting cancer with translation inhibitors: a quantum mechanics view on the complex between the antitumor marine alkaloid agelastatin A and the yeast 80S ribosome4
Geometrical, electrical, and energetic parameters of hetero-disubstituted cumulenes and polyynes in the presence and absence of the external electric field4
Adsorption of HOOO. radical on pristine and doped graphene—a first-principles study4
Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-24
Hybrid drug-screening strategy identifies potential SARS-CoV-2 cell-entry inhibitors targeting human transmembrane serine protease4
Structural and electronic properties of the adsorption molecules on Co and Fe/N-doped graphene towards the application in direct liquid fuel cell4
Structures of the (Imidazole)nH+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations4
Exploring the adsorption performance of doped graphene quantum dots as anticancer drug carriers for cisplatin by DFT, PCM, and COSMO approaches4
Functionalized oligoynes: comparison of theoretical parameters with experimental single molecule conductance4
Synthesis, physicochemical, quantitative analysis and crystal structures of two mononuclear diperchlorate cobalt(II) complexes of 1,10-phenanthroline: antimicrobial, cytotoxicity and DNA/BSA interacti4
Complexation behaviour of piceatannol ligand with Ti(IV) and Zr(IV) metal ions: a combined DFT and deep learning investigation4
Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction4
A DFT/TD-DFT study on the possible replacement of Ru(II) with Fe(II) in phthalocyanine-based dye-sensitized solar cells4
Reaction mechanism of ferulic acid scavenging OH and NO2 radicals: a theoretical study4
Mikhail S. Tsvet—pioneer of chromatography—150 years from his birth4
Theoretical investigation of the structural and electronic features of SLC-0111, a novel inhibitor of human carbonic anhydrase IX, and its anion4
Catalytic role of solvated electron in the spontaneous degradation of insensitive munition compounds: computational chemistry investigation4
Reversible coloring/decoloring reactions of thermochromic leuco dyes controlled by a macrocyclic compound developer4
A computational DFT insight into adsorption properties of urea and creatinine molecules on pristine B24O24 nanocluster4
A robust three-component synthesis of dispiroheterocycles containing aurone scaffold via 1,3-dipolar cycloaddition reaction of azomethine ylides: regioselectivity and mechanistic overview using DFT ca4
Antioxidant activities of Alyssum virgatum plant and its main components4
Structure–antioxidant activity (oxygen radical absorbance capacity) relationships of phenolic compounds4
Tyrosine amino acid as a sustainable material for chemical functionalization of single-wall BC2N nanotubes: quantum chemical study4
Host-guest molecular encapsulation of cucurbit[7]uril with dillapiole congeners using docking simulation and density functional theory approaches4
Triazole-tethered ferrocene-quinoline conjugates: solid-state structure analysis, electrochemistry and theoretical calculations4
Stereochemistry and tautomerism of silicon-containing 1,2,3-triazole: ab initio and NMR study4
A theoretical investigation on decarboxylation mechanism of antibiotic para-aminosalicylic acid to highly toxic form meta-aminophenol4
Discovery of EGFR kinase’s T790M variant inhibitors through molecular dynamics simulations, PCA-based dimension reduction, and hierarchical clustering4
On the pivotal roles of non-covalent interactions in governing the conformational stability of halo-salicylic acids: an “atoms-in-molecules” perspective4
Theoretical evaluation of Al-doped biphenylene nanosheet sensing properties toward gamma-butyrolactone4
Jack D. Dunitz (1923–2021): a chemists’ crystallographer4
On the aromaticity of uracil and its 5-halogeno derivatives as revealed by theoretically derived geometric and magnetic indexes4
Investigation of [3H]diazepam derivatives as allosteric modulators of GABAA receptor α1β2γ2 subtypes: combination of molecular docking/dynamic simulations, pharmacokinetics/drug-likeness prediction, a4
On differences in substituent effects in substituted ethene and acetylene derivatives and their boranyl analogs4
Exploration of chalcones as 3-chymotrypsin-like protease (3CLpro) inhibitors of SARS-CoV-2 using computational approaches4
Regioselective synthesis and DFT computational studies of novel β-hydroxy-1,4-disubstituted-1,2,3-triazole-based benzodiazepinediones using click cycloaddition reaction4
Comparisons of NH…O and OH…O hydrogen bonds in various ethanolammonium–based protic ionic liquids4
Theoretical investigation and reconsideration of intramolecular proton-transfer-induced the twisted charge-transfer for the fluorescent sensor to detect the aluminum ion4