Polycyclic Aromatic Compounds

Article	Citations
Solubility and Antioxidant Activity of 1,2-Dihydro-2-Methyl-2-Phenyl-3H-Indole-3-One-1-Oxyl Hosted at Randomly Methylated-Βétacyclodextrin: A Computational Investigation	110
Synthesis and Insecticidal Activity of Novel Trifluoromethylbenzimidazole Linked N -Phenylamide Compounds	53
Synthesis of 1,2,4-Triazole Derivatives via 1,3-Benzothiazole-2,5-Diamine Supported on Nanocellulose as Novel Recyclable Nano Catalyst	52
Biodegradation of Phenanthrene Polluted Soil through Native Strains in the Darkhouvin Oil Field	49
Design, Synthesis, Biological Evaluation of New Porphyrin and Metalloporphyrin Derivatives	48
Design, Synthesis of Some Innovative Indolo[3,2- c ]Isoquinoline-5-One Analogs and Associated Bioactivities, Pharmacophore, Molecular Docking, MEP, and Conceptual DFT St	43
Synthesis, α-Glucosidase Inhibition, Anticancer, DFT and Molecular Docking Investigations of Pyrazole Hydrazone Derivatives	42
Fabrication of Copper(II)-coated Magnetic Core-shell Nanoparticles an Engineered Nano-magnetic Catalyst for the Synthesis of Pyrano Pyrazole and Pyrazole Derivatives	41
Synthesis, Characterization and Study of E/Z Isomerization in 3-(2-(2,4-Dimethylphenyl) Hydrazono)-6-Fluoroquinolin-(1 H , 3 H )-2, 4-Dion	39
Molecular Engineering of Indacenodifuran-Based Non-Fullerene Acceptors for Efficient Organic Solar Cells	38
Catalyst-Free Synthesis of p -Tolylimino-2 H -Chromen-2-One Derivatives at Room Temperature	37
FeCl 3 -Catalyzed Synthesis of Symmetrical Pyridines from Ketoxime Acetates Using DMFDMA as an Effective C1 Synthon	37
Solvent-Free Green Synthesis of New Isoquinazoline Derivatives Using Three Component Reactions of Isothiocyanates	37
Spectroscopic Characterization, Quantum Chemical and Molecular Docking Studies on 1-Chloroanthraquinone: A Novel Oral Squamous Cell Carcinoma Drug	37
Use of a New Natural Deep Eutectic Mixture for the Acceleration of Some of the Important Multi-Component Reactions	36
Thiophene-Pyridine Derivatives as Potential Anti-Proliferative and Anti-Inflammatory Apoptotic Agents: Synthesis, In Vitro Evaluation, Molecular Docking, and Dynamic Simulations	36
Synthesis and Application of Novel Magnetic Glycoluril Tetrakis(Methylene Phosphorous Acid) as a Nano Biological Catalyst for the Preparation of Nicotinonitriles via a C	36
Baker’s Yeast Promoted Facile Synthesis of Spirooxadiazepines Using Multicomponent Reactions of Ninhydrin: Investigation of Biological Activity	35
Metals Removal from Contaminated Aqueous Medium by Using Modified Cellulose-N(4)-Antipyrinyl Thiosemicarbazide	34
Polycyclic Aromatic Bioactive Compounds from Eclipta Alba and Its Anticancer Potential against Breast Cancer Target Proteins: An Antibreast Cancer Intervention through	34
Probing and Evaluating the Anion Binding Studies in Novel Coumarin Based Strapped Calix[4]Pyrrole	30
A New Azomethine Chemosensor for Naked-Eye Detection of CN − and AcOˉ: Application to Determination of Cyanide in Some Agro-Products and Poisoned Human Blood Samples	30
Experimental Spectroscopic, Structural (Monomer and Dimer), Molecular Docking, Molecular Dynamics Simulation and Hirshfeld Surface Analysis of 2-Amino-6-Methylpyridine	29
Green Synthesis of Functionalized Thiazolo[3,2-a]Pyrimidines Using Choline Chloride/Pentaerythritol as a Green Solvent: Biological Activity Evaluation	28
An Efficient Synthesis of 1, 3-Oxazine Derivatives Catalyzed under Ceric Ammonium Nitrate in an Aqueous Medium at Ambient Temperature	28

Syntheses and Molecular Docking Analysis of Some New Thiazole and Thiazine Derivatives as Three Armed Molecules with a Triazine Ring as a Core Component: A Search for anti-Obesity Agents	28
Design, Synthesis, Biological Evaluation and In-Silico Investigation, Molecular Docking, Molecular Dynamics Simulations, and ADMET Profiling of Novel Thi	28
Recent Advancements in Microwave Assisted Synthesis of Pyrazole Analogues: An Ecological Synthetic Approach	28
Finding the Best Proposed Mechanism for Ugi Multi-Component Reaction by DFT Study	27
Synthesis, Biological Evaluation, and Molecular Docking Investigation of New Series of Azoimino-Sulfathiazole (AIST) Derivatives	27
A Machine Learning and Quantum Chemical Strategy to Disrupt Oncogenic Arginine Methylation	27
Magnetic MCR-Functionalized Graphene Oxide Complexed with Copper Nano-Particles: An Efficient and Recyclable Nanocatalyst for Ullmann C–N Coupling Reaction	26
Polycyclic Aromatic Hydrocarbons in Surface Waters from India: Possible Sources and Risk Assessment	26
Crystal Growth, Structural Elucidation, Chemical Reactivity, Topology Exploration (ELF, LOL, AIM, RDG) and NLO Activity of 4-Cumyl Phenol Crystal Using Quantum Chemical Calculation	25
Synthesis, Antioxidant and Antimicrobial Activity of Calix[4]Arene Acetanilide Derivative	25
Synthesis, Antimicrobial Evaluation, and Docking Studies of Substituted New Chromone Linked 1,2,3-Triazoles	24
Triethylammonium Hydrogen Sulfate Ionic Liquid-Assisted Highly Efficient Synthesis of Bis(indoyl)methanes	24
Imidazo[4′,5′:3,4]Benzo[1,2- e ][1,4]Diazepins as New Heterocyclic Systems: Synthesis, Characterization and Their in Vitro Interactions with Benzodiazepine Receptors	24
Experimental and Computational Study on the Spectroscopic Approach, Hyperpolarizabilities, NBO Analysis, ADMET Studies, and In-Silico Ligand-Protein Docking of 2,4,6-Trifluoro-5-Chloro Pyrimidine	24
Triazole-Linked Pyridine–Oxadiazole–Thiol Hybrids as Dual α-Amylase and α-Glucosidase Inhibitors: Synthesis, DFT Analysis, Enzyme Kinetics, and In Silico	24
Ultrasound Assisted One-Pot Three-Component Reaction for Synthesis of Novel Functionalized 4-Thioxo-Pyrano[2,3-c]Pyrazoles, 5-Thioxo-Pyrano[2,3-d]Pyrimidines and 5-Thioxo-Pyrido[2,3-d]Pyrimidines Cata	23
Facile Synthesis and Antioxidant Activity Screening of Some Novel 3-Substituted Indole Derivatives	23
Structural, Quantum Chemical, Spectroscopic (UV, FT-IR, FT-Raman and NMR) and Molecular Docking Studies of Diphenylpyraline Hydrochloride as Antihistaminic Drug	23
Novel Small Molecule Derived from Hydroxy Naphthaldhyde as Potential Anti-Leukemia Agents: Spectroscopic, DFT, Docking Molecular and ADME/T Investigations	22
Tri-vanadium Substituted Dawson-type Heteropolytungstate Nanocomposite (g-C 3 N 4 /Fe	22
Design, Synthesis, Molecular Docking, ADME/Tox Predictions and DFT Study of Quinazolinone-1,2,4-Triazole Analogues as Promising Antimicrobial Agents	21
DNA Binding and Anticancer Activity of Tetrazole-Based Schiff Bases and Their Platinum (II) Complexes via In Vitro and In Silico	21
Introduction of an Efficient Protocol for the Synthesis of Some of the Pyrimidine Derivatives under Solvent-Free Conditions	21
Quantum Chemical Analysis and Effect of Super Alkali/Super Halogen Doping on the Opto-Electronic Properties of L-Lysine p-Nitrophenolatemonohydrate (LLPNP) Using First Principle	20
Theoretical Analysis of the Properties of Monocarbonyl Curcumin Analogs	19
One Pot Synthesis of Thiopyrimidine Derivatives from Lignin Reproductions by Microwave-Assisted Ultrasonic Microscopy with DFT Description for Clarifying the Mass Spectrum	18
Isolation of Secondary Metabolites from Pulicaria gnaphalodes (Vent.) Boiss. and Evaluation of Their anti-Proliferative Activity	18
Rumex Vesicarius as a Catalyst for the Sustainable Multicomponent Synthesis of Pyrimido[4, 5-d]Pyrimidine Derivatives	18
Effect of Amino, Chloro, and Methyl Functional Groups on 4-(4-Hydroxyphenyl) Piperazine by Density Functional Theory and Molecular Docking Studies	18
Synthesis, Characterization, DFT Analysis, Biological Evaluation, and Molecular Docking of Schiff Base Derived from Isatin–Isoniazid and Its Metal (II) Complexes	18
Topological Co-Indices of Molecular Structure of Porphyrazine Network	17
Selective Recognition of H 2 PO 4 - in Competitive Environments and	17
In Silico Study of Selected Natural Products as SARS-CoV-2 MProBinder: Molecular Docking and Molecular Dynamics Simulation	17
A Comparative Study: Domination Parameters and Physico-Chemical Properties of Benzenoid Hydrocarbons	17
Computing Degree-Based Topological Descriptors of Certain Tessellations of Kekulenes Using M-Polynomial and Neighborhood M-Polynomial	17
Synthesis of Novel Benzoxazole Derivatives: Exploration of Their Possible Pharmacological Profiles with Computational Studies	17
Design, Synthesis, Drug-Likeness, anti-Inflammatory, Antimicrobial Activity, and Molecular Docking Studies of Pyrimidine Analogs	17
Health Risk Assessment of Polycyclic Aromatic Hydrocarbons from Cooking Fuels burning in Nigeria	17
Molecular Modelling of Aromatic Interactions between Pyrene Derivatives and Carbon Nanotubes: Materials for Biomedical Applications	17
Development of a New Manufacturing Route for Benzoylphenylureas and Their Key Intermediates	17
Spectral Characteristics, DFT Exploration, Electronic Properties, Molecular Docking and Biological Activity of 2E-1-(3-Bromothiophene-2-yl)-3-(1, 3-Benzodioxol-5-yl)Prop-2-en-1-One Molecule	16
A Novel Phenoxyquinoline-Pyrimidine Hybrids: Synthesis, In Silico ADME Studies, Molecular Docking and in Vitro Cytotoxic Activity	16
Study of Thermodynamic and Dielectric Parameters of Xylene and Its Isomers Using Time Domain Dielectric Spectroscopy	16
Synthesis of 4 H -3,1-Benzothiazin-4-Ones via C-N/C-S Bond Forming Reactions	16
Synthesis, Spectroscopic Characterization, DFT, and Molecular Docking Analysis of Some Salicylideneaniline Schiff Base Derivatives as Potential Antioxidant Compounds	16
Diastereo- and π-Facially Selective Hetero-Diels Alder Cycloaddition Reactions of 3-Butadienyl-2-Azetidinones with Diazo-Dienophiles	16
Synthesis, Cytotoxicity, Antioxidant Activity, DFT Calculations, and Docking Studies of New Pyridine-Malonate Derivatives as Potential Anticancer Agents	15
Molecular Investigations of Novel Pyrano[2,3-c]Pyrazole Congeners as Potential HCoV-229E Inhibitors: synthesis, Molecular Modeling, 3D QSAR, and ADMET Screening	15
One-Pot Three Component Synthesis of Quinazolin-4(3 H )-One Derivatives: Investigation of Photophysical Properties and FRET Application toward Protein Lysozyme	15
Measuring Irregularities in the Chemical Compound: Porous Graphene	15

Synthesis, Biochemical Characterization, and in-Silico Investigations of Acyl-3-(Ciprofloxacinyl) Thioureas as Inhibitors of Carbonic Anhydrase-II	15
Mg x Cu 0.3 Zn 0.7-x La	15
Construction and Characterization of Fe 3 O 4 -Bis[Imine-Pyridine]-Cu(OAc) 2 Nanocomposite: A N	15
Synthesis, Spectroscopic (FTIR, FT-Raman and UV-Vis), Structural Investigation, Hirshfeld, AIM, NBO, Chemical Reactivity, In-Vitro and In-Silico Analysis of N-(2-Hydroxyphenyl)-4-Toluenesulfonamide	15
Wittig Synthesis, Optical Properties and Electrochemical Behaviors of Some Conjugated Derivatives of 4-Pyrones	15
Impact of π-Linkers Modifications on Tuning Nonlinear Optical Amplitudes of Pyridoquinazolinone-Based Aromatic Dyes: A Rational Entry to Novel D-π-A NLO Materials	15
Synthesis, Antibacterial, Anti-Biofilm Properties, and Docking Study of Indeno[1,2-b]Pyridin-5-One Derivatives	15
Synthesis and Biological Activity Investigation of New Oxazolopyrimidoazepine Derivatives: Application of Ag/Fe 3 O 4 /TiO	14
An Agro-Waste Catalyzed Facile Synthesis of 1 H- Pyrazolo[1,2-b]Phthalazine-5,10-Dione Derivatives: Evaluation of Antioxidant and Electrochemical Studies	14
Synthesis, Nanoformulation, Molecular Modeling, and Anticancer Studies of 1,2,3-Triazole/Oxo-2-Thioxo-Thiazolidine Hybrids Using NF-κB and p-AMPK Pathways	14
Green Synthesis of Novel Benzo[a][1,3]Oxazino[6,5-c]Phenazin-3-One Derivatives Under Solvent-Free Conditions Using Acetic Acid as an Efficient Catalyst via Microwave Irradiation	14
Fe3O4@SP@Chitosan@Fe3O4 Nanocomposite: A Catalyst with Double Magnetite Parts for Sustainable Synthesis of Novel Azo-Linked 4-Benzylidene-2-Phenyloxazol-5-O	14
The Effects of Conjugated Fused Ring System: An Investigation of Electronic, Nonlinear Optical, X-Ray Structural Properties and Computational Studies on Chalcone Derivatives	14
In-silico Study of Molecular Docking and Dynamics Simulations for N-Substituted Thiazolidinones Derived from (R)-Carvone Targeting PPAR-γ Protein: Synthesis and Characterization	14
Design and Synthesis of Some New N -(Thiazol-2-yl) Benzamides of Quinoxaline as DNA Topoisomerase II Targeting Anticancer Agents and ADMET	14
Halloysite Nanotube Modified (CuO@HNTs-SO 3 H) Novel Heterogeneous Catalyst for One-Pot Synthesis of Tetrahydrobenzo[ ɑ ]Xanthen-11-On	14
NiFe 2 O 4 Nanoparticles: An Efficient Catalyst for One-Pot Three Component Synthesis of Acridinediones Derivatives	14
Naphthalene-Degrading Bacteria with Potential for Remediating Marine Environments	14
Design, Spectroscopic, and Crystal Structural Characterization of New Pyrazolone-Based Schiff Bases: Molecular Docking Investigations against SARS-Covid-19 Main Proteases (PDB Ids: 6LU7 and 7TLL)	13
In Vitro and in Vivo Anti diabetics Study of New Oxadiazole Derivatives Along with Molecular Docking Study	13
Coumarin-Maleimide Hybrids: Design, Synthesis, Cytotoxic Activities, and Molecular Docking	13
Synthesis of 2-Aryl-7-Methyl-1-Phenyl-4-Thioxo-1,4-Dihydro-Pyrano[4,3-d]Pyrimidin-5-One via a Three-Component Condensation	13
X-Ray Crystallography, Spectral Analysis, DFT Studies, and Molecular Docking of (C 9 H 15 N 3 )	13
Synthesis, Spectroscopic Analysis, Molecular Docking, Molecular Dynamics Simulation of 5-(Adamantan-1-yl)-4-(3-Chlorophenyl)-2,4-Dihydro-3 H -1,2,4-Triazole-3-Thione, a	13
COMMENTS ON “S-(+) Camphorsulfonic Acid Glycine (CSAG) as Surfactant-Likes Brønsted Acidic Ionic Liquid for One-Pot Synthesis of β-Amino Carbonyl”	13
Protective Effect of Resveratrol Against Non-Small Cell Lung Cancer: In-Vitro and In-Silico Studies	13
Sustainable and Bio-Based Catalysts for Multicomponent Organic Synthesis: An Overview	13
Synthesis, Anticancer Activity, ADMET, DFT, Molecular Docking and Molecular Dynamics Study of Pyrazole-Incorporated Monocarbonyl Curcumin Analogues	13
Synthesis and Antimicrobial Activity of New Carbohydrazide Bearing Quinoline Scaffolds in Silico ADMET and Molecular Docking Studies	13
Quinoline–1,3,4-Oxadiazole Conjugates: Synthesis, Anticancer Evaluation, and Molecular Modelling Studies	12
Regio- and Stereoselective Synthesis of Dispiropyrrolidineoxindole Derivatives by Using Classical and Microwave Conditions, and Molecular Docking Studies of Them as Potential Cyclin Dependent Kinases	12
4-Thiazolidinone Based 5-Arylidene Hybrids: Design, Synthesis, Antimicrobial Activity, and Molecular Docking Studies	12
Exploration of Non Covalent Interactions, Structural, Vibrational, Chemical Reactivity and NLO Properties of 1, 2-Diphenyl-2-Methoxyethanone Oxime: A Theoretical Approach	12
Synthesis, Computational, Antimicrobial, Antioxidant, and ADME Study of 2-(3,4-Dimethoxyphenyl)-4 H -Chromen-4-One	12
Computational Design of Azine-Linked Hybrids of 2-Indolinone-Thiazolodine Scaffold as Novel and Promising Quorum Sensing Inhibitors	12
On Analysis of Topological Co-Indices for Triangular Benzenoids and Starphene Nanotubes	12
QSPR Modeling with Topological Indices of Some Potential Drugs against Cancer	12
Structural, Spectroscopic, and C-H…O Hydrogen Bonding Interaction on Structure (Monomer and Dimer) Vibrational Spectroscopic, Fukui, NCI, AIM, and RDG Analysis Molecular Docking and Molecular Dynamic	12
Synthesis, Biological Evaluation, and Computational Studies of 6-Fluoro-3-(Piperidin-4-yl)-1,2-Benzisoxazole Sulfonamide Conjugates	12
On the Expected Values of Topological Indices in Random Phenylene Chains	12
Novel Indoline Spiro Derivatives As Anticancer Agents; Design, Synthesis, Molecular Docking Studies, and ADME Evaluation	12
Investigation of Molecular Structure, Topological and Molecular Docking Studies of a Novel Anticancer Drug Pacritinib	12
Synthesis, Molecular Docking, Molecular Dynamics and DFT Studies of New Thiazole Derivatives as Dual Cholinesterase Inhibitors Against Alzheimer’s Disease	12
New Chromone-Thiazolopyrimidine Hybrids as Potent TNF-α, IL-6 and PGE2 Inhibitors: Synthesis, Anti-Inflammatory Evaluation and Molecular Modeling Studies	12
Molecular Structure, Spectroscopic Elucidation (FT-IR, FT-Raman, UV-Visible and NMR) with NBO, ELF, LOL, RDG, Fukui, Drug Likeness and Molecular Docking Analysis on Dimethomorph	11
Noncovalent Interactions, Structure Elucidation and Docking Studies of anti-Fungal Pyridine Carboxamide Derivatives of Co(II), Ni(II), Cu(II) & Zn(II)	11
On Bond Incident Degree Indices of Random Spiro Chains	11
Design, Synthesis and Anticancer Evaluation of Novel Bis-Thiazol-1,2,4-Triazine Hybrids Contained 1,3,4-Oxadiazoles	11
Synthesis of Pharmacologically Potent Benzimidazole Analogs	11
Computational Analysis on Molecular Stability and Binding Affinity of 3-(Aminothiazolyl)Quinolone Derivative as Multitargeting Antibacterial Agents through Ab Initio Methods and Molecular Docking	11
Experimental Spectroscopic, Quantum Chemical, Molecular Docking, and Molecular Dynamic Simulation Studies on Hydantoin (Monomer and Dimer)	11
Theoretical Investigation of Structural, Spectroscopic (IR, 1 H and 13 C NMR), Static, and Frequency-Dependent Nonlinear Optical P	11
Unlocking the Potential of CDK4/6 Inhibitors: A Deep Dive into Abemaciclib, Palbociclib, and Ribociclib Succinate via DFT, Docking, Pharmacokinetics and MD Simulations	11
Synthesis and Biological Evaluation of Novel Benzylidene Thiazolo Pyrimidin-3(5 H )-One Derivatives	11
Therapeutic Efficacy of Benzimidazole and Its Analogs: An Update	11
Synthesis and Application of MOF(Fe)-TUR as a New H-Bond Catalyst for Synthesis of New Nicotinonitriles and Chromeno[4,3- b ] Pyridines	11
Synthesis of Parthenin Analogues via Palladium-Catalyzed Heck Coupling Reaction, Their Toxicity Analysis, and In Silico	11
Correction	11
Concentrations, Source Apportionment and Health Risk Assessment of Polycyclic Aromatic Hydrocarbons (PAHs) in Household Dust Samples, the Case of City of Khorramabad, Iran	10
Comparative Analysis of Reverse Degree and Entropy Topological Indices for Drug Molecules in Blood Cancer Treatment through QSPR Regression Models	10
Halogenation of Pyrazolo[1,5-a]Pyrimidines with NXS	10
Design and Synthesis of 1,2,3-Triazole Incorporated Isoflavone Derivatives as Anticancer Agents	10
Synthesis, Tyrosinase Inhibition, Molecular Docking, and DFT Studies of Amide Derivatives of Fexofenadine	10
Synthesis of 1-[Aryl(Selenoacetamido)Methyl]-2-Naphthol Derivatives via a Three-Component Condensation	10
An Efficient Synthesis and Study of Biological Activity of New Pyrimidoazepines Using Ag/Fe 3 O 4 /TiO 2	10
Theoretical Study on Design and Feasibility of Novel Circumtrindene Derivatives to Remove Ionic Contaminants	10
Synthesis, Crystal Structure, Intermolecular Interactions, HOMO-LUMO, MEP, NLO Properties, and DFT/TD-DFT Investigation of (Z)-5-(4-Nitrobenzylidene)-3-N(3-Chlorophenyl)-2-Thioxothiazolidin-4-One	10
Synthesis, Molecular Docking and Molecular Dynamic Studies of Thiazolidineones as Acetylcholinesterase and Butyrylcholinesterase Inhibitors	10
On counting polynomials of certain classes of polycyclic aromatic hydrocarbons	10
Synthesis, Density Functional Theory, Insecticidal Activity, and Molecular Docking of Some N -Heterocycles Derived from 2-((1,3-Diphenyl-1 H	10
Computational Quantum Chemical Study, Insilco Molecular Docking and ADMET Study of (3E,5E)-3,5-Bis((1 H -Indol-3-yl)Methylene)-1-Benzylpip	10
Embedded Nickel Complex on Naturally Biodegradable Gaur Gum: Catalytic Application for the Green Synthesis of 2-Amino-3-Cyano-7-Hydroxy-4 H -Chromenes	10
Design, Synthesis, Docking Studies and Biological Evaluation of Novel Benzochromenopyrimidines via Silica Sulfuric Acid Catalyzed Reaction on Apoptosis in Human Cancer Cells	10
Novel Pyrido[2,3- d ]Pyrimidine Derivatives: Synthesis, In Silico and Cytotoxic Evaluation and Identification of a Potential Anticancer Agent	10
Novel Quinoline-Based Bis -Oxadiazole Derivatives as Potent Anticancer Targets: Efficient Synthesis, Molecular Modeling, and ADME-T Studies	10
Synthesis, Molecular Docking, and Antitumor Evaluation of Some New Pyrazole, Pyridine, and Thiazole Derivatives Incorporating Sulfonamide Residue	10
Spectroscopic Quantum Calculations Using Density Functional Theory and Molecular Docking Simulations on 2-(4-Methoxystyryl)-4,6-Bis(Trichloromethyl)-1,3,5-Triazine as Potent Inhibitor against SARS-CoV	10
Molecular Engineering of Phenothiazine Sensitizers Using Trihexyl-Dithieno [2,3]Pyridine as a Novel Heterocyclic π-Bridge for Enhanced Single and Tandem DSSC Performance	10
Gram-Scalable Solvent-Free One-Pot Three-Component Synthesis of 2-Arylamino-3-Cyanopyridines	10
Computing Basis and Dimension of Chloroquine and Hydroxychloroquine by Using Chemical Graph Theory	9

Investigating Graph Invariants for Predicting Properties of Chemical Structures of Antiviral Drugs	9
Experimental and DFT Quantum Chemical Studies on Structural, Vibrational and Molecular Properties of Some Substituted 4-Phenylphenols	9
New MCRs in Ionic Liquid: Green Synthesis and Biological Activity Investigation of New Pyrazoloazepines: Application of Ag/Fe 3 O	9
Introduction of Click Synthesized Novel Organic-Inorganic Solid Acid Catalysts for Highly Promoted Synthesis of Substituted Xanthenes	9
Experimental Spectroscopic, DFT, Molecular Docking, and Molecular Dynamics Simulation Investigations on m-Phenylenediamine (Monomer and Trimer)	9
Spectrochemical Insights into Aromatic Hydrocarbons in 1,2-Disubstituted Naphthalenes: Investigations Using 1D and 2D NMR Spectroscopy and X-Ray Crystallography Analysis	9
Synthesis of 11 H -Benzo[b]Fluoren-11-One via an Unprecedented Cascade Reaction of O -Phthaladehyde	9
Synthesis of 5 H -Pyrrolo[3,4- b ]Pyridin-5-Ones via a Cerium Chloride Catalyzed Multicomponent Cascade Pro	9
Spectroscopic (FT-IR, FT-Raman, UV-vis and NMR) Investigation, Molecular Structure, Docking and Chemical Reactivity Elucidation of Antifungal Drug Tioconazole	9
Biological Evaluation of 2-Hydroxy-1-Naphthaldehyde Based Ligand and Its Metal Complexes: Synthesis, Characterization, Density Functional Theory, and Docking Studies	9
Multi-Component Synthesis of Pyrido[2,3- d ]Pyrimidines Catalyzed by Nano Magnetite Schiff Base Complex	9
QSPR Analysis of the Generalized Irregular Neighborhood Valency Descriptor of Some Basic Polycyclic Aromatic Hydrocarbons	9
Synthesis and Antiproliferative Screening of Some Heterocycles Derived from 4-((5-Chloro-3-Methyl-1-Phenyl-1 H -Pyrazol-4-yl)Methylene)-2-Phenyloxazol-5(4	9
Synthesis of 1 H -Pyrazolo[1,2- b ]Phthalazine-5,10-Dione and 1 H -Pyrazolo[1,2- a	9
A Triazine-Based Cationic Covalent Organic Framework as a Robust Adsorbent for Removal of Methyl Orange	9
Ultrasound Promoted One-Pot Multicomponent Synthesis of Highly Functionalized Tetrahydropyridine Derivatives	9
Synthesis and Evaluation of Novel (5S)-5-(Aminomethyl)-3-[4-(6,7-Dihydrothieno[3,2- c ]Pyridin-5(4 H )-yl)Phenyl]-1,3-Oxazolidin-2-One Der	9
Synthesis, Structural, Spectroscopic and Quantum Chemical Investigation of a Novel 1,4-Diamino-2,5-dichlorobenzenium Picrate Single Crystal: An Efficient NLO Material	9
Exploration of Novel 2,6-Bis(1-Aryl-1,2,3-Triazol-4-yl)Pyridine Derivatives: Synthesis, Apoptotic Antiproliferative Evaluation, and In silico Insight as	9
A New Approach to the Ring-Opening of Epoxides under Mild and Green Conditions	9
Synthesis and Characterization of Novel Benzothiazinonic N -Acylhydrazone Derivatives	9
Polycyclic Aromatic Hydrocarbon (PAH) Residues in the Honeybee, Honey, and Pollen and Estimation of Atmospheric Concentrations in Bursa, Turkey	9
Activated Carbon and Zeolite Promoted Removing Aromatic Antibiotic Such as Cefixime and Amoxicillin from Aqueous Environment: Synthesis of Pyrrol Derivatives Using Amoxicillin	9
Improved and ‘Nitrosamines Free’ Process for the Preparation of an α4β2 Neuronal Nicotinic Acetylcholine Receptor Agonist-Varenicline Tartrate	9
An Efficient Protocol for the Synthesis of Amcinonide from Tetraene Acetate	9
Green Synthesis of Novel [1,3,4]Thiadiazolo[3,2-a]Pyrimidines via Three-Component Reaction of 5-Amino-1,3,4-Thiadiazole-2-Thiol, Aromatic Aldehydes, and Meldrum’s Acid	8
Synthesis of 2-Aryl-7-Methyl-1-Phenyl-4-Selenoxo-1,4-Dihydro-Pyrano[4,3-d]Pyrimidin-5-One via a Three-Component Condensation	8
A Sustainable Caffeine–HNO 3 Catalytic System for the Synthesis of Biologically Relevant Fused Pyrimidines	8
Microwave-Assisted Green Synthesis of Biologically Potent Benzo[ d ][1,3] Dioxol-5-yl)-1,2-Dihydro-1,8-Naphthyridine Scaffolds and Anticancer Agents	8
Computational Study of a Novel Compound with Thioether-Bridge	8
Synthesis, in vitro evaluation and molecular docking studies of novel naphthoisoxazolequinone carboxamide hybrids as potential antitumor agents	8
Biphenyl Backbone-Based (Bis)Urea and (Bis)Thiourea Derivatives as Antimicrobial and Antioxidant Agents and Evaluation of Docking Studies and ADME Properties	8
Environmental Impact of 2A 2B Carcinogenic Polycyclic Aromatic Hydrocarbons (PAHs) in Industrial Soil: status, Profile, Concentration, and Assessment to Humans Health Risks	8
Design and Synthesis of Some New Quinoxaline-1,2,4-Oxadiazole-Amide Conjugates as EGFR Targeting Agents and ADMET Studies	8
Functionalized 2-Amino-4 H -1-Benzopyran-4-yl Phosphonate Scaffolds: Synthesis, Anticancer Evaluation and Computational Studies	8
Minimum Number of Kekulé Structures of Certain Benzenoid Graphs and Pr[m,n]-Polyacenic Nanotubes	8
Fe 3 O 4 /ZnO@MWCNT Promoted Green Synthesis of biological Active of New Azepinooxazepine Derivatives: Combination of Experimental	8
Fabrication and Characterization of a Novel and Efficient Zinc Nanomagnetic Catalyst for Multicomponent Synthesis of Heterocycles	8
Design and Synthesis of New 1,2,4-Triazolo-Thiadiazine-Quinoxalin-2(1 H )-One Conjugates as EGFR Targeting Agents	8
DFT Simulation of Berberine Chloride with Spectroscopic Characterization – Biological activity and Molecular Docking against Breast Cancer	8
A Novel Approach to Investigate Sadhana and PI Indices	8
Phenolysis of 2, 2′-Biphenoxy Thiophosphinic Chloride: Crystal Structures and DFT Calculations of 2, 2′-Biphenyl 4- Tert -Butylphenyl Thiophosphinate and 2, 2′-Biphenyl	8
Effect of Polycyclic Aromatic Hydrocarbons (PAHs) on Respiratory Diseases and the Risk Factors Related to Cancer	8
Facile Synthesis, Biological Evaluation, DFT Studies and in Silico Prediction ADME/Pharmacokinetics Properties of N -(1-(2-Chlorobenzo[h]Q	8
Novel 1,2,4-triazolethiol–thiophen Hybrids: Facile Synthesis, Characterization, ADMET Prediction and Molecular Docking	8
Retention and Determination of Polycyclic Aromatic Hydrocarbons from Urban Air Based on Recycled Polyurethane Foam Modified with Expanded Polystyrene	8
Synthesis and Assessment of the Cytotoxic Effects of Some Novel Biginelli 3,4-Dihydropyrmidine-2-(1H) One Derivatives Containing 2-Mercapto-3-Phenyl-4(3H)-Quinazolinone	8
Encapsulating 2-Aminopyridine With Zeolite Imidazole Framework Nanoparticles for Induction of Cell Death via pH-Responsive Delivery in Hepatocellular Carcinoma (HepG2) Cells	8
Synthesis, and Cytotoxic Activity of Novel Pyrazoline-Thiazolidinone Derivatives with Molecular Docking Studies	8
A Review on Synthesis and Biological Applications of Quinoline Derivative as Fused Aromatic Compounds	8
Modified Metal-Organic Frameworks as an Efficient Nanoporous Adsorbent for the Removal of Naproxen from Water Sources	8
Synthesis and Antimicrobial Activity of New Triazines, Tetrazines, Thiazinoquinoxalines, Thienotriazepine-imidazo[4, 5-b]quinolines from Isatin Derivatives	8
A Facile Access to Metal-Free Synthesis of 3,4-Dihydropyrimidin-2-(1 H )-Ones/Thiones using Acridine Yellow G as a Photo-Induced Electron Transfer Photocatalyst	8
Meso-Meso and β-Meso Imine-Bridged Thien-2-yl Porphyrin Dyads: Synthesis, Spectral and Electrochemical Investigations	8
Polycyclic Aromatic Hydrocarbon in Fruits and Vegetables Grown in Turkey: Quantitative Analysis, Dietary Exposure, and Health Risk Assessment	8
Design, Synthesis, Spectroscopic Studies, DFT, TD-DFT/PCM Calculations, and Molecular Docking Studies on the anti-SARS and anti-COVID-19 Activities of Novel Benzidine Bis Azo 1-(2-Hydroxy-3-Naphthoic	8
Design, Synthesis, Biological Activity, and Molecular Modeling of Novel Spiroquinazoline Derivatives as Acetylcholinesterase Inhibitors for Alzheimer Disease	8
Electronic Spectra (Experimental and Simulated), and DFT Investigation of NLO, FMO, NBO, and MESP Characteristics of Some Biphenylcarboxaldehydes	8
Novel heteroannulated chromeno[3′,2′:5,6]pyrido[2,3- d ]pyrido[2′,3′: 4,5][1,3]thiazolo[3,2- a ]pyrimidines: synthesis, characterization a	7
Spectroscopic Investigation, DFT Calculations, anti-Inflammatory Activity and Molecular Dynamic Simulation Study on Fagaramide Alkaloid	7
A New Approach for the Synthesis of Bis(3-Indolyl)Pyridines via a Cooperative Vinylogous Anomeric Based Oxidation Using Ammonium Acetate as a Dual Reagent-Catalyst Role under Mild and Green Condition	7
A New Molecular Structure and Computational Analyses: DFT Studies, NLO Properties, ADMET Predictions, Biological Targets, and Docking Experiments	7
Insights into Spectral Elucidations, Reactivity Sites, Invitro Assay, Molecular Docking and Pharmacokinetic Studies of Non-Covalently Bonded 4-Aminobenzoic Acid 4-Nitroaniline	7
Spectroscopic, Docking and MD Simulation Analysis of an Adamantane Derivative with Solvation Effects in Different Solvents	7
Fe 3 O 4 @SiO 2 @(CH 2 ) 3	7
Na2Ca(HPO4)2,an Efficient, Reusable Eco-Friendly Catalyst for the Synthesis of 1,8-Dioxo-Octahydroxanthenes and Biscoumarin Derivatives	7
QSPR Analysis of Kidney Infection (Pyelonephritis) Drugs by Entropy Graphs Weighted with Topological Indices, and MATLAB Programming	7
Study on the Interaction between Chalcone and DNA with Spectroscopy and Molecular Docking Technique	7
Indole Fused Benzimidazole Hybrids: A Promising Combination to Fulfill Pharmacological Significance	7
Computation of Zagreb Polynomials and Zagreb Indices for Benzenoid Triangular & Hourglass System	7
Effect of Apple Polyphenol and Three Antioxidants on the Formation of Polycyclic Aromatic Hydrocarbon in Barbecued Pork	7
Correction	7
Fe 3 O 4 Nanoparticles Decorated with a Modified Carbon Quantum Dot Shell: Synthesis, Characterization and Its Evaluation as an Ef	7
Preparation and Characterization of 2,7-Diaminophenazine Supported on Nanocellulose as Novel Recyclable Nanocatalyst for Synthesis of Isoxazolo[4,3-e]indazole Derivatives and Theoretical Study on the	7
Synthesis, Biological Evaluation, DFT Calculations and Molecular Docking of 5-Arylidene-Thiazolidine-2,4-Dione Derivatives	7
Topological Indices and QSPR Analysis of NSAID Drugs	7
Synthesis of 4-Arylidene-1-(4-Phenylselenazol-2-yl)-3-Methyl-1H-Pyrazol-5(4H)-Ones via a Four-component Condensation	7
Theoretical Investigation of 5-Fluorouracil and Tamoxifen Complex – Structural, Spectrum, DFT, ADMET and Docking Simulation	7
Surface Functionalization of Sulflower with Superhalogens Doping to Achieve Robustly Large Nonlinear Optical Response: Interactive Design Computation of New NLO Materials for Modern Electro-Optic Appl	7
Topological Indices and QSPR Modeling of New Antiviral Drugs for Cancer Treatment	7
Water Promoted One Pot Synthesis of Sesamol Derivatives as Potent Antioxidants: DFT, Molecular Docking, SAR and Single Crystal Studies	7
On Molecular Descriptors of Polycyclic Aromatic Hydrocarbon	7
Mixed Metric Dimension of Certain Carbon Nanocone Networks	7
Synthesis, Single-Crystal XRD, Spectral and Computational Analysis of 2-(3,4-Dimethoxyphenyl)-1H-Phenanthro[9,10-d] Imidazole as Electron-Transport and NLO Material	7
One-Pot Multicomponent Synthesis of Novel Thiosemicarbazone Derivatives Bearing Benzothiazole and Pyridine Moieties: Evaluated as Antineoplastic Agents by In silico	7
Effect of Hydroxyl Group of Catalyst on Formation of 2-Phenyl-Benzimidazole: A Theoretical Elucidation of Mechanism	7
Crystal Structure, DFT Investigation, Molecular Docking, Antioxidant and Thrombolytic Investigation of Thioxo Pyrimidine-5-Carboxylate	7
Spectroscopic, Computational, Molecular Docking and Dynamics Simulations Studies of 4-Amino-3-hydroxyNaphthalene-1-Sulfonic Acid (ANSA)	7
Synthesis, α-Glucosidase and β-Galactosidase Inhibitory Potentials and Molecular Docking of Some Novel Benzofuran-Pyridazine Derivatives	7
Spectral Elucidations and Molecular Docking Analysis of Hydrogen Bonded Coordination Metal Complex Cadmium Nicotinate Using DFT Method	7
QSPR Study of Ve-Degree Based End Vertice Edge Entropy Indices with Physio-Chemical Properties of Breast Cancer Drugs	7
QSPR Analysis of Some Phenolic Compounds Present in Moringa Oleifera	6
Plant-Based Bronsted Acidic Polyphenol Catalyzed Synthesis of 3'-Phenyl-1' H -Spiro[Cyclohexane-1,2'-Quinazolin]-4'(3' H )-Ones and 3'-Phe	6
Synthesis and Evaluation of Novel Quinazolinone Thioether Linked 5-Aryl-1,2,4-Triazoles for Anticancer and Antimicrobial Activity	6
One-Pot Synthesis of Highly Functionalized Indole in Choline Chloride/Oxalic Acid as a Deep Eutectic Solvent	6