Structural Chemistry

Article	Citations
Repurposing metocurine as main protease inhibitor to develop novel antiviral therapy for COVID-19	47
Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate	43
The use and misuse of van der Waals radii	41
Substituent effects of nitro group in cyclic compounds	40
Simplify to understand: how to elucidate crystal structures?	38
Atom-based 3D-QSAR, molecular docking, DFT, and simulation studies of acylhydrazone, hydrazine, and diazene derivatives as IN-LEDGF/p75 inhibitors	37
In silico fight against novel coronavirus by finding chromone derivatives as inhibitor of coronavirus main proteases enzyme	35
Multiple 3D- and 2D-quantitative structure–activity relationship models (QSAR), theoretical study and molecular modeling to identify structural requirements of imidazopyridine analogues as anti-infect	31
Investigation of antioxidant activity of epigallocatechin gallate and epicatechin as compared to resveratrol and ascorbic acid: experimental and theoretical insights	28
Destabilizing the structural integrity of COVID-19 by caulerpin and its derivatives along with some antiviral drugs: An in silico approaches for a combination therapy	27
The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study	27
Detection of nitrobenzene using transition metal doped C24: A DFT study	26
Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses	26
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 s	24
QSAR modeling of toxicities of ionic liquids toward Staphylococcus aureus using SMILES and graph invariants	23
3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents	22
Synthesis and characterization of pyrrolo[1,2-a]quinoline derivatives for their larvicidal activity against Anopheles arabiensis	21
Transition metal-doped graphene nanoflakes for CO and CO2 storage and sensing applications: a DFT study	21
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 approach	20
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) cal	20
Novel pull–push organic switches with D–π–A structural designs: computational design of star shape organic materials	20
Synthesis, antibacterial evaluation and molecular docking studies of novel series of acridone- 1,2,3-triazole derivatives	19
In silico discovery of multi-targeting inhibitors for the COVID-19 treatment by molecular docking, molecular dynamics simulation studies, and ADMET predictions	19
Structurally modulated D-π-D-A(Semiconductor) anchoring dyes to enhance the tunable NLO response: a DFT/TDDFT quest for new photovoltaic materials	19
Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages	19

Novel (thio)barbituric-phenoxy-N-phenylacetamide derivatives as potent urease inhibitors: synthesis, in vitro urease inhibition, and in silico evaluations	18
Insights into the inhibitory potential of selective phytochemicals against Mpro of 2019-nCoV: a computer-aided study	18
In silico bioprospecting of taraxerol as a main protease inhibitor of SARS-CoV-2 to develop therapy against COVID-19	17
A comprehensive exploration of pharmacological properties, bioactivities and inhibitory potentiality of luteolin from Tridax procumbens as anticancer drug by in-silico approach	17
Identification of good and bad fragments of tricyclic triazinone analogues as potential PKC-θ inhibitors through SMILES–based QSAR and molecular docking	17
3D-QSAR and Pharmacophore modeling of 3,5-disubstituted indole derivatives as Pim kinase inhibitors	17
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 energy	17
Simplex representation of molecular structure as universal QSAR/QSPR tool	16
2D-QSAR modeling, drug-likeness studies, ADMET prediction, and molecular docking for anti-lung cancer activity of 3-substituted-5-(phenylamino) indolone derivatives	16
The binding mechanism of ivermectin and levosalbutamol with spike protein of SARS-CoV-2	15
Novel architectures of boron	15
DFT computational study towards investigating Cladribine anticancer drug adsorption on the graphene and functionalized graphene	15
Interaction studies of volatiles from jackfruit on α-phosphorene nanosheet—a DFT outlook	15
Adsorption of methyl isocyanate on M4 (M=Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene: a DFT-D2 study	15
Alcohol molecular interaction studies on stair phosphorene nanosheets: a first-principles approach	14
The predictive model for band gap prediction of metal oxide nanoparticles based on quasi-SMILES	14
Combination and tricombination therapy to destabilize the structural integrity of COVID-19 by some bioactive compounds with antiviral drugs: insights from molecular docking study	14
Investigation and comparison of pristine/doped BN, AlN, and CN nanotubes as drug delivery systems for Tegafur drug: a theoretical study	14
Accurate estimation of enthalpies of formation for C-, H-, O-, and N-containing compounds using DLPNO-CCSD(T1)/CBS method	13
Unravelling the regio- and stereoselective synthesis of bicyclic N,O-nucleoside analogues within the molecular electron density theory perspective	13
In silico analysis of the molecular interaction and bioavailability properties between some alkaloids and human serum albumin	13
Research of new acetylcholinesterase inhibitors based on QSAR and molecular docking studies of benzene-based carbamate derivatives	13
In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment	13
Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study	13
In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins	13
Quinolone and isoquinolone alkaloids: the structural-electronic effects and the antioxidant mechanisms	13
Theoretical study of new LmDHODH and LmTXNPx complexes: structure-based relationships	12
Synthesis, computational analyses, antibacterial and antibiofilm properties of nicotinamide derivatives	12
Effect of carboxylic acid and cyanoacrylic acid as anchoring groups on Coumarin 6 dye for dye-sensitized solar cells: DFT and TD-DFT study	12
Detection of bendamustine anti-cancer drug via AlN and Si-doped C nanocone and nanosheet sensors by DFT	12
The Lewis acidities of gold(I) and gold(III) derivatives: a theoretical study of complexes of AuCl and AuCl3	11
The 2021 chemistry Nobel laureates and asymmetric organocatalysis	11
A DFT study of the conformational and electronic properties of echinatin, a retrochalcone, and its anion in the gas phase and aqueous solution	11
Ab initio-based kinetics of hydrogen atom abstraction from methyl propionate by H and CH3 radicals: a biodiesel model	11
Structure and properties of 4-phenyl-5H-1,2,3-dithiazole-5-thione polyiodide with S−I+−S bridged complex	11
A theoretical study of the structural and electronic properties of some titanocenes using DFT, TD-DFT, and QTAIM	11
Structural studies of 3-tert-butyl-8-(methylchalcogenyl)pyrazolo[5,1-c][1,2,4]triazin-4(1H)-ones	10
Study of nonlinear optical responses of phytochemicals of Clitoria ternatea by quantum mechanical approach and investigation of their anti-Alzheimer activity with in silico approach	10
SMILES-based 2D-QSAR and similarity search for identification of potential new scaffolds for development of SARS-CoV-2 MPRO inhibitors	10
Sensing behavior of pristine and doped C70 fullerenes to mercaptopurine drug: a DFT/TDDFT investigation	10
QSAR and QSAAR modeling of nitroimidazole sulfonamide radiosensitizers: application of small dataset modeling	10
Studies on hydrogen bonding of adrenaline/acetone and adrenaline/methanol complexes: computational and experimental approach	10
Design of novel SHP2 inhibitors using Topomer CoMFA, HQSAR analysis, and molecular docking	10
DFT/TD-DFT investigation of novel D–π–A configuration dyes for improving solar cell efficiency	10
Machine learning lattice constants of zircon-group minerals MXO4	9
Quantum-mechanical assessment of the adsorption of nitric oxide molecules on the magnetic carbon nitride (C36N24)− fullerene	9
Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives	9
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 cancer	9
Structure–antioxidant activity relationships of dendrocandin analogues determined using density functional theory	9
Phytochemicals as potential inhibitors for COVID-19 revealed by molecular docking, molecular dynamic simulation and DFT studies	9

On using DFT to construct an IR spectrum database for PFAS molecules	9
K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents	9
De novo designing, assessment of target affinity and binding interactions against aromatase: Discovery of novel leads as anti-breast cancer agents	9
Endocrine disruption: molecular interactions of chlorpyrifos and its degradation products with estrogen receptor	9
Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection	9
RETRACTED ARTICLE: A novel biosensor for gabapentin drug detection based on the Pd-decorated aluminum nitride nanotube	9
Structural determination of midazolam/beta-cyclodextrin inclusion complex by an already proposed protocol and molecular docking studies by quantitative analysis	9
Conformational analysis and quantum descriptors of two bifonazole derivatives of immense anti-tuber potential by using vibrational spectroscopy and molecular docking studies	8
Electronic structure, stability, and cooperativity of chalcogen bonding in sulfur dioxide and hydrated sulfur dioxide clusters: a DFT study and wave functional analysis	8
In silico study to identify novel potential thiadiazole-based molecules as anti-Covid-19 candidates by hierarchical virtual screening and molecular dynamics simulations	8
Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications	8
Theoretical study of the structural features and antioxidant potential of 4-thiazolidinones	8
BODIPY dimers: structure, interaction, and absorption spectrum	8
Gaussian field-based comparative 3D QSAR modelling for the identification of favourable pharmacophoric features of chromene derivatives as selective inhibitors of ALR2 over ALR1	8
Fragment-based design of SARS-CoV-2 Mpro inhibitors	8
The dubious origin of beryllium toxicity	8
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 fraction	8
A theoretical study of the stability and electronic properties of GenRu (n = 2–10) clusters and their sensitivity toward SO2 adsorption	8
A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions	8
Molecular oxides of high-valent actinides	8
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 parameters	8
Analysis of the nature of interaction between AlN nanocage and ibuprofen using quantum chemical study	8
Structural analysis of arylsulfonamide-based carboxylic acid derivatives: a QSAR study to identify the structural contributors toward their MMP-9 inhibition	8
Computational investigation of the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib: combined molecular dynamics simulation and free energy calculation	8
A DFT investigation of the host–guest interactions between boron-based aromatic systems and β-cyclodextrin	8
π-hole interactions of group III–VI elements with π-systems and Lewis bases: a comparative study	8
A first principle study of hydrogen storage in titanium-doped small carbon clusters (C2nTin, n = 2–6)	8
Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs	8
Adsorption behavior of anti-cancer procarbazine on the surface of on pristine, Al-, Si-, and C-doped B24N24 fullerenes based on the density functional theory	8
Molecular docking, PKPD, and assessment of toxicity of few chalcone analogues as EGFR inhibitor in search of anticancer agents	7
Sensing the cathinone drug concentration in the human body by using zinc oxide nanostructures: a DFT study	7
A simplistic computational procedure for tunneling splittings caused by proton transfer	7
Electronic and vibrational properties of pristine and Cd, Si, Zn and Ge-doped InN nanosheet: a first principle study	7
QSPR models for water solubility of ammonium hexafluorosilicates: analysis of the effects of hydrogen bonds	7
Design of C-H-N-O based new hetero-cyclic high energy density molecules: a theoretical survey	7
Computational analysis of carbazole-based newly efficient D-π-A organic spacer dye derivatives for dye-sensitized solar cells	7
The study of thiazole adsorption upon BC2N nanotube: DFT/TD-DFT investigation	7
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 tricyclazol	7
Computational studies of diindole-based molecules for organic bulk heterojunction solar devices using DFT and TD-DFT calculations	7
Benzyl chloride and benzyl bromide adsorption studies on tetragonal silicane sheets—a DFT outlook	7
DFT study on binding of single and double methane with aromatic hydrocarbons and graphene: stabilizing CH…HC interactions between two methane molecules	7
Endocrine-disrupting potential of polybrominated diphenyl ethers (PBDEs) on androgen receptor signaling: a structural insight	7
A DFT quest for effects of fused rings on the stability of remote N-heterocyclic carbenes	7
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
Electronic structures, bonding, and spin state energetics of biomimetic mononuclear and bridged dinuclear iron complexes: a computational examination	7
Calculated IR absorption spectra for perfluoroalkyl and polyfluoroalkyl (PFAS) molecules	7
Solvent influence on intramolecular interactions and aromaticity in meta and para nitroanilines	6
Theoretical study of the structural and energetic properties of platinum clusters with up to 60 atoms	6
Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics	6
The self-organizing vector of atom-pairs proportions: use to develop models for melting points	6
Zwitterionization of common hemodialysis membranes: assessment of different immobilized structure impact on hydrophilicity and biocompatibility of poly aryl ether sulfone (PAES) and cellulose triaceta	6
Perceiving SARS-CoV-2 Mpro and PLpro dual inhibitors from pool of recognized antiviral compounds of endophytic microbes: an in silico simulation study	6
Interactions between favipiravir and a BNC cage towards drug delivery applications	6
Consensus docking and MM-PBSA computations identify putative furin protease inhibitors for developing potential therapeutics against COVID-19	6
Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations	6
TDDFT investigation on electronically excited-state hydrogen-bonding properties and ESIPT mechanism for the 2-(1H-imidazol-2-yl)-phenol compound	6
Density functional theory investigation on the degradation mechanisms of 3-nitro-1,2,4-triazol-5-one (NTO) in water	6
Computer modeling of some anti-breast cancer compounds	6
Identification of novel TMPRSS2 inhibitors against SARS-CoV-2 infection: a structure-based virtual screening and molecular dynamics study	6
Applying the Monte Carlo technique to build up models of glass transition temperatures of diverse polymers	6
DFT and MD simulations and molecular docking of co-crystals of octafluoro-1,4-diiodobutane with phenazine and acridine	6
Unveiling the synthesis of spirocyclic, tricyclic, and bicyclic triazolooxazines from intramolecular [3 + 2] azide-alkyne cycloadditions with a molecular electron density theory perspective	6
Regio- and stereochemistry in the aza-Diels–Alder reaction of an azoalkene with furan and 2,3-dihydrofuran: a molecular electron density theory study	6
Adsorption of H2 molecules on B/N-doped defected graphene sheets—a DFT study	6
Growth behavior and properties of (HF)1–16 clusters	6
The influence of exocyclic lone pairs on the bonding and geometry of type A mesoionic rings	6
Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis	6
Detonation performance of nitroaromatic decorated carbon nanotubes	6
Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects	6
The system of self-consistent QSPR-models for refractive index of polymers	6
Novel pull–push solar switches with a D-π-D-π-A framework of the thiophene core: computed absorbance/fluorescence ability with device parameters	6
Synthesis, spectral characteristics, and molecular structure of 2-(2,4-dichlorophenyl)-6-(2-methoxybenzyl)-4-(trichloromethyl)-4H-1,3,5-oxadiazine	6
A selectivity study of polysubstituted pyridinylimidazoles as dual inhibitors of JNK3 and p38α MAPK based on 3D-QSAR, molecular docking, and molecular dynamics simulation	6
Quercetin-induced apoptosis in HepG2 cells and identification of quercetin derivatives as potent inhibitors for Caspase-3 through computational methods	6
Harnessing aromaticity and intramolecular hydrogen bonding to tailor organosuperbases by using 2,4,6-cycloheptatriene-1-imine scaffold	6
Synthesis of some novel isatin-thiazole conjugates and their computational and biological studies	6
A computational molecular docking study of camptothecin similars as inhibitors for topoisomerase 1	5
Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study	5
A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory	5
Designing multi-epitope based peptide vaccine targeting spike protein SARS-CoV-2 B1.1.529 (Omicron) variant using computational approaches	5

Topological characteristics of iterated line graphs in the QSAR problem: a multigraph in the description of properties of unsaturated hydrocarbons	5
Quantitative structure-activity relationship study for prediction of antifungal properties of phenolic compounds	5
Potentiality of carbon nanotube to encapsulate some alkylating agent anticancer drugs: a molecular simulation study	5
Assessment of activity of chalcone compounds as inhibitors of 3-chymotrypsin like protease (3CLPro) of SARS-CoV-2: in silico study	5
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 simulations	5
How the ascorbic acid and hesperidin do improve the biological activities of the cinnamon: theoretical investigation	5
A quest for stable bicyclic carbenes with one, two, and three carbenic centers at theoretical level	5
Identification of some dietary flavonoids as potential inhibitors of TMPRSS2 through protein–ligand interaction studies and binding free energy calculations	5
2020 Physics Nobel laureate Roger Penrose and the Penrose pattern as a forerunner of generalized crystallography	5
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+ catio	5
Structure and intermolecular interactions of the fully negative solvatochromic merocyanine in the crystal phase	5
Towards the discovery of potential RdRp inhibitors for the treatment of COVID-19: structure guided virtual screening, computational ADME and molecular dynamics study	5
Structures and magnetic and electronic properties of the O2-adsorbed Fe2N clusters	5
DFT study of carbaryl pesticide adsorption on vacancy and nitrogen-doped graphene decorated with platinum clusters	5
The index of ideality of correlation and the variety of molecular rings as a base to improve model of HIV-1 protease inhibitors activity	5
Thermodynamic study on antioxidative action of cynandione A: a DFT approach	5
Methane adsorption properties of N-doped graphdiyne: a first-principles study	5
Synthesis, molecular docking and dynamics study of novel epoxide derivatives of 1,2,4-trioxanes as antimalarial agents	5
Ideal polymethine state of merocyanines in the crystal	5
Electronic structures, bonding and energetics of non-heme mono and dinuclear iron-TPA complexes: a computational exploration	5
Revealing the structural dynamics of feline serum albumin	5
DFT study of the radical scavenging activity of isoxanthohumol, humulones (α-acids), and iso-α-acids from beer	5
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, C	5
Electride characteristics of M2(η5-E5)2 (M = Be, Mg; E = Sb5-)	5
NTO degradation by direct photolysis: DFT study	5
Superior performance of the machine-learning GAP force field for fullerene structures	5
The SN2 reaction and its relationship with the Walden inversion, the Finkelstein and Menshutkin reactions together with theoretical calculations for the Finkelstein reaction	5
Study of hydrogen adsorption by N+- and Si-decorated sumanene	5
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 agents	5
Structural insights into the origin of phosphoinositide 3-kinase inhibition	5
Extra hydrogen-bonding and water chain altering water-mediated ground-state multiple proton transfer in 2-aminopyridine: a theoretical study	5
Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2	5
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-infection	5
Host-guest molecular encapsulation of cucurbit[7]uril with dillapiole congeners using docking simulation and density functional theory approaches	4
Prediction of CO2 and H2 solubility, diffusion, and permeability in MFI zeolite by molecular dynamics simulation	4
Electronic structures and energetic of metal(II)-superoxo species: a DFT exploration	4
Borane derivatives of five-membered N-heterocyclic rings as frustrated Lewis pairs: activation of CO2	4
Molecular docking and density functional theory studies of potent 1,3-disubstituted-9H-pyrido[3,4-b]indoles antifilarial compounds	4
Electronic structures and ligand effect on redox potential of iron and cobalt complexes: a computational insight	4
Molecular docking/dynamic simulations, MEP, ADME-TOX-based analysis of xanthone derivatives as CHK1 inhibitors	4
Mikhail S. Tsvet—pioneer of chromatography—150 years from his birth	4
Reaction mechanism of ferulic acid scavenging OH and NO2 radicals: a theoretical study	4
Theoretical study on carbonaceous materials as high efficient carriers for crizotinib drug in liquid water by density functional theory approach	4
First-principle calculations on the structures and electronic properties of the CO-adsorbed (SnO2)2 clusters	4
Catalytic role of solvated electron in the spontaneous degradation of insensitive munition compounds: computational chemistry investigation	4
Comparisons of NH…O and OH…O hydrogen bonds in various ethanolammonium–based protic ionic liquids	4
Exploration of superhalogen nature of Pt(CN)n complexes (n = 1–6) and their abilities to form supersalts and superacids: a DFT–D3 study	4
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 ca	4
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) complexes	4
The substituent effect of π-electron delocalization in N-methylamino-nitropyridine derivatives: crystal structure and DFT calculations	4
The unique structure of [(C4H9)4N]3[Pb(NO3)5]—one step forward in understanding transport properties in tetra-n-butylammonium-based solid electrolytes	4
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 descriptors	4
QSAR, molecular docking, and molecular dynamics simulation–based design of novel anti-cancer drugs targeting thioredoxin reductase enzyme	4
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 dynamics	4
Understanding structural characteristics of PARP-1 inhibitors through combined 3D-QSAR and molecular docking studies and discovery of new inhibitors by multistage virtual screening	4
On the pivotal roles of non-covalent interactions in governing the conformational stability of halo-salicylic acids: an “atoms-in-molecules” perspective	4
Tetranitro-diazinodiazines as high energy materials: computational investigation of structural aspects of fused heterocyclic backbone and isomerism	4
Energetic and geometric characteristics of the substituents. Part 1. The case of NO2 and NH2 groups in their mono-substituted derivatives of simple benzenoid hydrocarbons	4
On the origins of isomorphous replacement in protein crystallography	4
Design, synthesis, and in silico-in vitro antimalarial evaluation of 1,2,3-triazole-linked dihydropyrimidinone quinoline hybrids	4
Investigation of structural, electronic, and antioxidant properties of calycopetrin and xanthomicrol as two polymethoxylated flavones using DFT calculations	4
Fighting cancer with translation inhibitors: a quantum mechanics view on the complex between the antitumor marine alkaloid agelastatin A and the yeast 80S ribosome	4
Anticancer activity and docking study of flavone derivatives as peroxisome proliferator-activated receptorγ inhibitors	4
Evolution the properties of C3N monolayer as anodes for lithium-ion batteries with density functional theory	4
Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2	4
Synthesis, characterization, and hypoglycemic efficacy of nitro and amino acridines and 4-phenylquinoline on starch hydrolyzing compounds: an in silico and in vitro study	4
1,2,5-Oxadiazole-1,2,3,4-tetrazole-based high-energy materials: molecular design and screening	4
Hybrid drug-screening strategy identifies potential SARS-CoV-2 cell-entry inhibitors targeting human transmembrane serine protease	4
Exploring trimetallic clusters containing alkali and alkaline earth metal atoms with high activity for nitrogen activation	4
A theoretical investigation on decarboxylation mechanism of antibiotic para-aminosalicylic acid to highly toxic form meta-aminophenol	4
Functionalized oligoynes: comparison of theoretical parameters with experimental single molecule conductance	4
Metal cyamelurates: structural diversity caused by kinetic and thermodynamic controls	4
On the aromaticity of uracil and its 5-halogeno derivatives as revealed by theoretically derived geometric and magnetic indexes	4
Structural analysis of (R)-3-methylcyclohexanone conformers	4
Synthesis and crystal structures of 7,8-bromo (dibromo)-3-tert-butylpyrazolo[5,1-c][1,2,4]triazines	4
Synthesis, physicochemical, quantitative analysis and crystal structures of two mononuclear diperchlorate cobalt(II) complexes of 1,10-phenanthroline: antimicrobial, cytotoxicity and DNA/BSA interacti	4
Regioselective synthesis and DFT computational studies of novel β-hydroxy-1,4-disubstituted-1,2,3-triazole-based benzodiazepinediones using click cycloaddition reaction	4
Computational investigation, effects of polar and non-polar solvents on optimized structure with topological parameters (ELF, LOL, AIM, and RDG) of three glycine derivative compounds	4
Drug design of new 5-HT6 antagonists: a QSAR study of arylsulfonamide derivatives	4
Reversible coloring/decoloring reactions of thermochromic leuco dyes controlled by a macrocyclic compound developer	4
Structural and electronic properties of the adsorption molecules on Co and Fe/N-doped graphene towards the application in direct liquid fuel cell	4
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 computation	4
Tyrosine amino acid as a sustainable material for chemical functionalization of single-wall BC2N nanotubes: quantum chemical study	4
Quantum study of symmetrical/asymmetrical charge and energy transfer in a simple candidate molecular switch	4
Triazole-tethered ferrocene-quinoline conjugates: solid-state structure analysis, electrochemistry and theoretical calculations	4
Theoretical investigation and reconsideration of intramolecular proton-transfer-induced the twisted charge-transfer for the fluorescent sensor to detect the aluminum ion	3
Geometrical, electrical, and energetic parameters of hetero-disubstituted cumulenes and polyynes in the presence and absence of the external electric field	3
Preparation and structural studies of manganese polychloride anions in three metal charge states [(II), (III), (IV)]—their stereochemistries	3
Retention time prediction of polycyclic aromatic hydrocarbons in gas chromatography–mass spectrometry using QSPR based on random forests and artificial neural network	3
Natural inhibitors for severe acute respiratory syndrome coronavirus 2 main protease from Moringa oleifera, Aloe vera, and Nyctanthes arbor-tristis: molecular docking and ab initio fragment molecular	3
Structural and vibrational study of molecular interaction in a ternary liquid mixture of benzylamine, ethanol and benzene	3
Design of novel optically active oligomers consist of units similar to BODIPY molecules	3
Fluorescence quenching, DFT, NBO, and TD-DFT calculations on 1, 4-bis [2-benzothiazolyl vinyl] benzene (BVB) and meso-tetrakis (4-sulfonatophenyl) porphyrin (TPPS) in the presence of silver nanopartic	3
A computational DFT insight into adsorption properties of urea and creatinine molecules on pristine B24O24 nanocluster	3
Structural and electronic properties of amorphous bismuth calcium borate from first-principle calculations	3