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	114
Biodegradation of Phenanthrene Polluted Soil through Native Strains in the Darkhouvin Oil Field	56
Design, Synthesis, Biological Evaluation of New Porphyrin and Metalloporphyrin Derivatives	51
Design, Synthesis of Some Innovative Indolo[3,2- c ]Isoquinoline-5-One Analogs and Associated Bioactivities, Pharmacophore, Molecular Docking, MEP, and Conceptual DFT St	47
Fabrication of Copper(II)-coated Magnetic Core-shell Nanoparticles an Engineered Nano-magnetic Catalyst for the Synthesis of Pyrano Pyrazole and Pyrazole Derivatives	46
Synthesis, Characterization and Study of E/Z Isomerization in 3-(2-(2,4-Dimethylphenyl) Hydrazono)-6-Fluoroquinolin-(1 H , 3 H )-2, 4-Dion	44
Catalyst-Free Synthesis of p -Tolylimino-2 H -Chromen-2-One Derivatives at Room Temperature	41
Spectroscopic Characterization, Quantum Chemical and Molecular Docking Studies on 1-Chloroanthraquinone: A Novel Oral Squamous Cell Carcinoma Drug	40
Recent Advancements in Microwave Assisted Synthesis of Pyrazole Analogues: An Ecological Synthetic Approach	40
FeCl 3 -Catalyzed Synthesis of Symmetrical Pyridines from Ketoxime Acetates Using DMFDMA as an Effective C1 Synthon	40
Green Synthesis of Functionalized Thiazolo[3,2-a]Pyrimidines Using Choline Chloride/Pentaerythritol as a Green Solvent: Biological Activity Evaluation	38
Design, Synthesis, Biological Evaluation and In-Silico Investigation, Molecular Docking, Molecular Dynamics Simulations, and ADMET Profiling of Novel Thi	37
Polycyclic Aromatic Bioactive Compounds from Eclipta Alba and Its Anticancer Potential against Breast Cancer Target Proteins: An Antibreast Cancer Intervention through	37
Metals Removal from Contaminated Aqueous Medium by Using Modified Cellulose-N(4)-Antipyrinyl Thiosemicarbazide	36
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	35
Probing and Evaluating the Anion Binding Studies in Novel Coumarin Based Strapped Calix[4]Pyrrole	34
A Machine Learning and Quantum Chemical Strategy to Disrupt Oncogenic Arginine Methylation	31
Synthesis, Biological Evaluation, and Molecular Docking Investigation of New Series of Azoimino-Sulfathiazole (AIST) Derivatives	31
Synthesis and Application of Novel Magnetic Glycoluril Tetrakis(Methylene Phosphorous Acid) as a Nano Biological Catalyst for the Preparation of Nicotinonitriles via a C	29
Use of a New Natural Deep Eutectic Mixture for the Acceleration of Some of the Important Multi-Component Reactions	29
Molecular Engineering of Indacenodifuran-Based Non-Fullerene Acceptors for Efficient Organic Solar Cells	28
Thiophene-Pyridine Derivatives as Potential Anti-Proliferative and Anti-Inflammatory Apoptotic Agents: Synthesis, In Vitro Evaluation, Molecular Docking, and Dynamic Simulations	28
Baker’s Yeast Promoted Facile Synthesis of Spirooxadiazepines Using Multicomponent Reactions of Ninhydrin: Investigation of Biological Activity	27
Synthesis and Insecticidal Activity of Novel Trifluoromethylbenzimidazole Linked N -Phenylamide Compounds	27
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	27

An Efficient Synthesis of 1, 3-Oxazine Derivatives Catalyzed under Ceric Ammonium Nitrate in an Aqueous Medium at Ambient Temperature	27
Polycyclic Aromatic Hydrocarbons in Surface Waters from India: Possible Sources and Risk Assessment	25
Solvent-Free Green Synthesis of New Isoquinazoline Derivatives Using Three Component Reactions of Isothiocyanates	25
Synthesis of 1,2,4-Triazole Derivatives via 1,3-Benzothiazole-2,5-Diamine Supported on Nanocellulose as Novel Recyclable Nano Catalyst	25
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
Crystal Growth, Structural Elucidation, Chemical Reactivity, Topology Exploration (ELF, LOL, AIM, RDG) and NLO Activity of 4-Cumyl Phenol Crystal Using Quantum Chemical Calculation	24
Synthesis, Antimicrobial Evaluation, and Docking Studies of Substituted New Chromone Linked 1,2,3-Triazoles	24
Synthesis, Antioxidant and Antimicrobial Activity of Calix[4]Arene Acetanilide Derivative	24
Triethylammonium Hydrogen Sulfate Ionic Liquid-Assisted Highly Efficient Synthesis of Bis(indoyl)methanes	23
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	22
Facile Synthesis and Antioxidant Activity Screening of Some Novel 3-Substituted Indole Derivatives	21
Novel Small Molecule Derived from Hydroxy Naphthaldhyde as Potential Anti-Leukemia Agents: Spectroscopic, DFT, Docking Molecular and ADME/T Investigations	21
Structural, Quantum Chemical, Spectroscopic (UV, FT-IR, FT-Raman and NMR) and Molecular Docking Studies of Diphenylpyraline Hydrochloride as Antihistaminic Drug	21
Introduction of an Efficient Protocol for the Synthesis of Some of the Pyrimidine Derivatives under Solvent-Free Conditions	19
Design, Synthesis, Molecular Docking, ADME/Tox Predictions and DFT Study of Quinazolinone-1,2,4-Triazole Analogues as Promising Antimicrobial Agents	19
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	19
Topological Co-Indices of Molecular Structure of Porphyrazine Network	18
Isolation of Secondary Metabolites from Pulicaria gnaphalodes (Vent.) Boiss. and Evaluation of Their anti-Proliferative Activity	18
Health Risk Assessment of Polycyclic Aromatic Hydrocarbons from Cooking Fuels burning in Nigeria	18
Computing Degree-Based Topological Descriptors of Certain Tessellations of Kekulenes Using M-Polynomial and Neighborhood M-Polynomial	18
Effect of Amino, Chloro, and Methyl Functional Groups on 4-(4-Hydroxyphenyl) Piperazine by Density Functional Theory and Molecular Docking Studies	18
A Comparative Study: Domination Parameters and Physico-Chemical Properties of Benzenoid Hydrocarbons	18
One Pot Synthesis of Thiopyrimidine Derivatives from Lignin Reproductions by Microwave-Assisted Ultrasonic Microscopy with DFT Description for Clarifying the Mass Spectrum	18
Magnetic MCR-Functionalized Graphene Oxide Complexed with Copper Nano-Particles: An Efficient and Recyclable Nanocatalyst for Ullmann C–N Coupling Reaction	17
Synthesis, Characterization, DFT Analysis, Biological Evaluation, and Molecular Docking of Schiff Base Derived from Isatin–Isoniazid and Its Metal (II) Complexes	17
Selective Recognition of H 2 PO 4 - in Competitive Environments and	17
Design, Synthesis, Drug-Likeness, anti-Inflammatory, Antimicrobial Activity, and Molecular Docking Studies of Pyrimidine Analogs	17
Tri-vanadium Substituted Dawson-type Heteropolytungstate Nanocomposite (g-C 3 N 4 /Fe	16
Design, Synthesis, and Biological Evaluation of New Nitrogen and Sulfur-Containing Heterocycles as Potent Anticancer Agents: Insights from Apoptosis, Molecular Docking, and MD Simulations	16
Molecular Modelling of Aromatic Interactions between Pyrene Derivatives and Carbon Nanotubes: Materials for Biomedical Applications	16
Wittig Synthesis, Optical Properties and Electrochemical Behaviors of Some Conjugated Derivatives of 4-Pyrones	16
Triazole-Linked Pyridine–Oxadiazole–Thiol Hybrids as Dual α-Amylase and α-Glucosidase Inhibitors: Synthesis, DFT Analysis, Enzyme Kinetics, and In Silico	16
Finding the Best Proposed Mechanism for Ugi Multi-Component Reaction by DFT Study	16
DNA Binding and Anticancer Activity of Tetrazole-Based Schiff Bases and Their Platinum (II) Complexes via In Vitro and In Silico	16
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	16
The Effects of Conjugated Fused Ring System: An Investigation of Electronic, Nonlinear Optical, X-Ray Structural Properties and Computational Studies on Chalcone Derivatives	16
Synthesis of Novel Indazole- and Theophylline-Substituted 1,3,4-Thiadiazoles Based EGFR Inhibitors Targeting Human Breast Cancer Cells	16
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	16
Rumex Vesicarius as a Catalyst for the Sustainable Multicomponent Synthesis of Pyrimido[4, 5-d]Pyrimidine Derivatives	16
Development of a New Manufacturing Route for Benzoylphenylureas and Their Key Intermediates	16
Theoretical Analysis of the Properties of Monocarbonyl Curcumin Analogs	16
Synthesis, Antibacterial, Anti-Biofilm Properties, and Docking Study of Indeno[1,2-b]Pyridin-5-One Derivatives	15
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	15
Synthesis and Biological Activity Investigation of New Oxazolopyrimidoazepine Derivatives: Application of Ag/Fe 3 O 4 /TiO	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
Synthesis, Spectroscopic Characterization, DFT, and Molecular Docking Analysis of Some Salicylideneaniline Schiff Base Derivatives as Potential Antioxidant Compounds	15
NiFe 2 O 4 Nanoparticles: An Efficient Catalyst for One-Pot Three Component Synthesis of Acridinediones Derivatives	15
Synthesis, Cytotoxicity, Antioxidant Activity, DFT Calculations, and Docking Studies of New Pyridine-Malonate Derivatives as Potential Anticancer Agents	15
Construction and Characterization of Fe 3 O 4 -Bis[Imine-Pyridine]-Cu(OAc) 2 Nanocomposite: A N	15
Diastereo- and π-Facially Selective Hetero-Diels Alder Cycloaddition Reactions of 3-Butadienyl-2-Azetidinones with Diazo-Dienophiles	15

Design and Synthesis of Some New N -(Thiazol-2-yl) Benzamides of Quinoxaline as DNA Topoisomerase II Targeting Anticancer Agents and ADMET	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
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
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
A Novel Phenoxyquinoline-Pyrimidine Hybrids: Synthesis, In Silico ADME Studies, Molecular Docking and in Vitro Cytotoxic Activity	14
One-Pot Three Component Synthesis of Quinazolin-4(3 H )-One Derivatives: Investigation of Photophysical Properties and FRET Application toward Protein Lysozyme	14
Halloysite Nanotube Modified (CuO@HNTs-SO 3 H) Novel Heterogeneous Catalyst for One-Pot Synthesis of Tetrahydrobenzo[ ɑ ]Xanthen-11-On	14
Coumarin-Maleimide Hybrids: Design, Synthesis, Cytotoxic Activities, and Molecular Docking	13
Mg x Cu 0.3 Zn 0.7-x La	13
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	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
Synthesis of 4 H -3,1-Benzothiazin-4-Ones via C-N/C-S Bond Forming Reactions	13
X-Ray Crystallography, Spectral Analysis, DFT Studies, and Molecular Docking of (C 9 H 15 N 3 )	13
Synthesis, Anticancer Activity, ADMET, DFT, Molecular Docking and Molecular Dynamics Study of Pyrazole-Incorporated Monocarbonyl Curcumin Analogues	13
In Vitro and in Vivo Anti diabetics Study of New Oxadiazole Derivatives Along with Molecular Docking Study	13
Naphthalene-Degrading Bacteria with Potential for Remediating Marine Environments	13
Molecular Investigations of Novel Pyrano[2,3-c]Pyrazole Congeners as Potential HCoV-229E Inhibitors: synthesis, Molecular Modeling, 3D QSAR, and ADMET Screening	13
Synthesis and Antimicrobial Activity of New Carbohydrazide Bearing Quinoline Scaffolds in Silico ADMET and Molecular Docking Studies	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
Exploration of Non Covalent Interactions, Structural, Vibrational, Chemical Reactivity and NLO Properties of 1, 2-Diphenyl-2-Methoxyethanone Oxime: A Theoretical Approach	12
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	12
New Chromone-Thiazolopyrimidine Hybrids as Potent TNF-α, IL-6 and PGE2 Inhibitors: Synthesis, Anti-Inflammatory Evaluation and Molecular Modeling Studies	12
Synthesis, Molecular Docking, Molecular Dynamics and DFT Studies of New Thiazole Derivatives as Dual Cholinesterase Inhibitors Against Alzheimer’s Disease	12
Protective Effect of Resveratrol Against Non-Small Cell Lung Cancer: In-Vitro and In-Silico Studies	12
Quinoline–1,3,4-Oxadiazole Conjugates: Synthesis, Anticancer Evaluation, and Molecular Modelling Studies	12
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)	12
Synthesis, Computational, Antimicrobial, Antioxidant, and ADME Study of 2-(3,4-Dimethoxyphenyl)-4 H -Chromen-4-One	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	11
Novel Indoline Spiro Derivatives As Anticancer Agents; Design, Synthesis, Molecular Docking Studies, and ADME Evaluation	11
Synthesis and Biological Evaluation of Novel Benzylidene Thiazolo Pyrimidin-3(5 H )-One Derivatives	11
Design, Synthesis and Anticancer Evaluation of Novel Bis-Thiazol-1,2,4-Triazine Hybrids Contained 1,3,4-Oxadiazoles	11
Experimental Spectroscopic, Quantum Chemical, Molecular Docking, and Molecular Dynamic Simulation Studies on Hydantoin (Monomer and Dimer)	11
On the Expected Values of Topological Indices in Random Phenylene Chains	11
4-Thiazolidinone Based 5-Arylidene Hybrids: Design, Synthesis, Antimicrobial Activity, and Molecular Docking Studies	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
Investigation of Molecular Structure, Topological and Molecular Docking Studies of a Novel Anticancer Drug Pacritinib	11
On Analysis of Topological Co-Indices for Triangular Benzenoids and Starphene Nanotubes	11
Noncovalent Interactions, Structure Elucidation and Docking Studies of anti-Fungal Pyridine Carboxamide Derivatives of Co(II), Ni(II), Cu(II) & Zn(II)	11
Synthesis of Parthenin Analogues via Palladium-Catalyzed Heck Coupling Reaction, Their Toxicity Analysis, and In Silico	11
Correction	11
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	10
Synthesis, Tyrosinase Inhibition, Molecular Docking, and DFT Studies of Amide Derivatives of Fexofenadine	10
Computational Analysis on Molecular Stability and Binding Affinity of 3-(Aminothiazolyl)Quinolone Derivative as Multitargeting Antibacterial Agents through Ab Initio Methods and Molecular Docking	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
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
Synthesis, Density Functional Theory, Insecticidal Activity, and Molecular Docking of Some N -Heterocycles Derived from 2-((1,3-Diphenyl-1 H	10
QSPR Modeling with Topological Indices of Some Potential Drugs against Cancer	10
Synthesis of Pharmacologically Potent Benzimidazole Analogs	10
On Bond Incident Degree Indices of Random Spiro Chains	10
Theoretical Study on Design and Feasibility of Novel Circumtrindene Derivatives to Remove Ionic Contaminants	10
Design, Synthesis, Docking Studies and Biological Evaluation of Novel Benzochromenopyrimidines via Silica Sulfuric Acid Catalyzed Reaction on Apoptosis in Human Cancer Cells	10
Computational Design of Azine-Linked Hybrids of 2-Indolinone-Thiazolodine Scaffold as Novel and Promising Quorum Sensing Inhibitors	10
Synthesis and Application of MOF(Fe)-TUR as a New H-Bond Catalyst for Synthesis of New Nicotinonitriles and Chromeno[4,3- b ] Pyridines	10
Therapeutic Efficacy of Benzimidazole and Its Analogs: An Update	10
Synthesis of 1-[Aryl(Selenoacetamido)Methyl]-2-Naphthol Derivatives via a Three-Component Condensation	10
Design and Synthesis of 1,2,3-Triazole Incorporated Isoflavone Derivatives as Anticancer Agents	10
Halogenation of Pyrazolo[1,5-a]Pyrimidines with NXS	10
Synthesis, Structural, Spectroscopic and Quantum Chemical Investigation of a Novel 1,4-Diamino-2,5-dichlorobenzenium Picrate Single Crystal: An Efficient NLO Material	9
Synthesis and Characterization of Novel Benzothiazinonic N -Acylhydrazone Derivatives	9
Experimental and DFT Quantum Chemical Studies on Structural, Vibrational and Molecular Properties of Some Substituted 4-Phenylphenols	9
An Efficient Protocol for the Synthesis of Amcinonide from Tetraene Acetate	9
Experimental Spectroscopic, DFT, Molecular Docking, and Molecular Dynamics Simulation Investigations on m-Phenylenediamine (Monomer and Trimer)	9
Gram-Scalable Solvent-Free One-Pot Three-Component Synthesis of 2-Arylamino-3-Cyanopyridines	9
Embedded Nickel Complex on Naturally Biodegradable Gaur Gum: Catalytic Application for the Green Synthesis of 2-Amino-3-Cyano-7-Hydroxy-4 H -Chromenes	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
Multi-Component Synthesis of Pyrido[2,3- d ]Pyrimidines Catalyzed by Nano Magnetite Schiff Base Complex	9
An Efficient Synthesis and Study of Biological Activity of New Pyrimidoazepines Using Ag/Fe 3 O 4 /TiO 2	9
A New Approach to the Ring-Opening of Epoxides under Mild and Green Conditions	9
Synthesis of 1 H -Pyrazolo[1,2- b ]Phthalazine-5,10-Dione and 1 H -Pyrazolo[1,2- a	9
Spectroscopic (FT-IR, FT-Raman, UV-vis and NMR) Investigation, Molecular Structure, Docking and Chemical Reactivity Elucidation of Antifungal Drug Tioconazole	9
Spectrochemical Insights into Aromatic Hydrocarbons in 1,2-Disubstituted Naphthalenes: Investigations Using 1D and 2D NMR Spectroscopy and X-Ray Crystallography Analysis	9
Novel Pyrido[2,3- d ]Pyrimidine Derivatives: Synthesis, In Silico and Cytotoxic Evaluation and Identification of a Potential Anticancer Agent	9
Synthesis, Molecular Docking and Molecular Dynamic Studies of Thiazolidineones as Acetylcholinesterase and Butyrylcholinesterase Inhibitors	9
Synthesis, Molecular Docking, and Antitumor Evaluation of Some New Pyrazole, Pyridine, and Thiazole Derivatives Incorporating Sulfonamide Residue	9

Novel Quinoline-Based Bis -Oxadiazole Derivatives as Potent Anticancer Targets: Efficient Synthesis, Molecular Modeling, and ADME-T Studies	9
Ultrasound Promoted One-Pot Multicomponent Synthesis of Highly Functionalized Tetrahydropyridine Derivatives	9
A Sustainable Caffeine–HNO 3 Catalytic System for the Synthesis of Biologically Relevant Fused Pyrimidines	9
QSPR Analysis of the Generalized Irregular Neighborhood Valency Descriptor of Some Basic Polycyclic Aromatic Hydrocarbons	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
Activated Carbon and Zeolite Promoted Removing Aromatic Antibiotic Such as Cefixime and Amoxicillin from Aqueous Environment: Synthesis of Pyrrol Derivatives Using Amoxicillin	9
Comparative Analysis of Reverse Degree and Entropy Topological Indices for Drug Molecules in Blood Cancer Treatment through QSPR Regression Models	9
Concentrations, Source Apportionment and Health Risk Assessment of Polycyclic Aromatic Hydrocarbons (PAHs) in Household Dust Samples, the Case of City of Khorramabad, Iran	9
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	9
Investigating Graph Invariants for Predicting Properties of Chemical Structures of Antiviral Drugs	9
Biological Evaluation of 2-Hydroxy-1-Naphthaldehyde Based Ligand and Its Metal Complexes: Synthesis, Characterization, Density Functional Theory, and Docking Studies	9
A Triazine-Based Cationic Covalent Organic Framework as a Robust Adsorbent for Removal of Methyl Orange	8
Introduction of Click Synthesized Novel Organic-Inorganic Solid Acid Catalysts for Highly Promoted Synthesis of Substituted Xanthenes	8
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	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
Polycyclic Aromatic Hydrocarbon in Fruits and Vegetables Grown in Turkey: Quantitative Analysis, Dietary Exposure, and Health Risk Assessment	8
Modified Metal-Organic Frameworks as an Efficient Nanoporous Adsorbent for the Removal of Naproxen from Water Sources	8
DFT Simulation of Berberine Chloride with Spectroscopic Characterization – Biological activity and Molecular Docking against Breast Cancer	8
Biphenyl Backbone-Based (Bis)Urea and (Bis)Thiourea Derivatives as Antimicrobial and Antioxidant Agents and Evaluation of Docking Studies and ADME Properties	8
Synthesis of 5 H -Pyrrolo[3,4- b ]Pyridin-5-Ones via a Cerium Chloride Catalyzed Multicomponent Cascade Pro	8
Polycyclic Aromatic Hydrocarbon (PAH) Residues in the Honeybee, Honey, and Pollen and Estimation of Atmospheric Concentrations in Bursa, Turkey	8
Design and Synthesis of New 1,2,4-Triazolo-Thiadiazine-Quinoxalin-2(1 H )-One Conjugates as EGFR Targeting Agents	8
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
Fabrication and Characterization of a Novel and Efficient Zinc Nanomagnetic Catalyst for Multicomponent Synthesis of Heterocycles	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 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
Novel 1,2,4-triazolethiol–thiophen Hybrids: Facile Synthesis, Characterization, ADMET Prediction and Molecular Docking	8
Synthesis, and Cytotoxic Activity of Novel Pyrazoline-Thiazolidinone Derivatives with Molecular Docking Studies	8
Synthesis of 11 H -Benzo[b]Fluoren-11-One via an Unprecedented Cascade Reaction of O -Phthaladehyde	8
New MCRs in Ionic Liquid: Green Synthesis and Biological Activity Investigation of New Pyrazoloazepines: Application of Ag/Fe 3 O	8
Fe 3 O 4 /ZnO@MWCNT Promoted Green Synthesis of biological Active of New Azepinooxazepine Derivatives: Combination of Experimental	8
Minimum Number of Kekulé Structures of Certain Benzenoid Graphs and Pr[m,n]-Polyacenic Nanotubes	8
Synthesis and Antimicrobial Activity of New Triazines, Tetrazines, Thiazinoquinoxalines, Thienotriazepine-imidazo[4, 5-b]quinolines from Isatin Derivatives	8
Facile Synthesis, Biological Evaluation, DFT Studies and in Silico Prediction ADME/Pharmacokinetics Properties of N -(1-(2-Chlorobenzo[h]Q	8
Retention and Determination of Polycyclic Aromatic Hydrocarbons from Urban Air Based on Recycled Polyurethane Foam Modified with Expanded Polystyrene	8
Environmental Impact of 2A 2B Carcinogenic Polycyclic Aromatic Hydrocarbons (PAHs) in Industrial Soil: status, Profile, Concentration, and Assessment to Humans Health Risks	8
Encapsulating 2-Aminopyridine With Zeolite Imidazole Framework Nanoparticles for Induction of Cell Death via pH-Responsive Delivery in Hepatocellular Carcinoma (HepG2) Cells	8
Electronic Spectra (Experimental and Simulated), and DFT Investigation of NLO, FMO, NBO, and MESP Characteristics of Some Biphenylcarboxaldehydes	7
Effect of Polycyclic Aromatic Hydrocarbons (PAHs) on Respiratory Diseases and the Risk Factors Related to Cancer	7
A New Molecular Structure and Computational Analyses: DFT Studies, NLO Properties, ADMET Predictions, Biological Targets, and Docking Experiments	7
Indole Fused Benzimidazole Hybrids: A Promising Combination to Fulfill Pharmacological Significance	7
DFT, Molecular Docking and ADME Studies of Thiazolidinones as Tyrosinase Inhibitors	7
Effect of Hydroxyl Group of Catalyst on Formation of 2-Phenyl-Benzimidazole: A Theoretical Elucidation of Mechanism	7
Fe 3 O 4 @SiO 2 @(CH 2 ) 3	7
Fe 3 O 4 Nanoparticles Decorated with a Modified Carbon Quantum Dot Shell: Synthesis, Characterization and Its Evaluation as an Ef	7
On Molecular Descriptors of Polycyclic Aromatic Hydrocarbon	7
Topological Indices and QSPR Modeling of New Antiviral Drugs for Cancer Treatment	7
Design, Synthesis, Biological Activity, and Molecular Modeling of Novel Spiroquinazoline Derivatives as Acetylcholinesterase Inhibitors for Alzheimer Disease	7
Correction	7
Phenolysis of 2, 2′-Biphenoxy Thiophosphinic Chloride: Crystal Structures and DFT Calculations of 2, 2′-Biphenyl 4- Tert -Butylphenyl Thiophosphinate and 2, 2′-Biphenyl	7
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	7
Computational Study of a Novel Compound with Thioether-Bridge	7
Effect of Apple Polyphenol and Three Antioxidants on the Formation of Polycyclic Aromatic Hydrocarbon in Barbecued Pork	7
Spectroscopic, Computational, Molecular Docking and Dynamics Simulations Studies of 4-Amino-3-hydroxyNaphthalene-1-Sulfonic Acid (ANSA)	7
Synthesis, Biological Evaluation, DFT Calculations and Molecular Docking of 5-Arylidene-Thiazolidine-2,4-Dione Derivatives	7
Theoretical Investigation of 5-Fluorouracil and Tamoxifen Complex – Structural, Spectrum, DFT, ADMET and Docking Simulation	7
One-Pot Multicomponent Synthesis of Novel Thiosemicarbazone Derivatives Bearing Benzothiazole and Pyridine Moieties: Evaluated as Antineoplastic Agents by In silico	7
Spectral Elucidations and Molecular Docking Analysis of Hydrogen Bonded Coordination Metal Complex Cadmium Nicotinate Using DFT Method	7
Synthesis of 4-Arylidene-1-(4-Phenylselenazol-2-yl)-3-Methyl-1H-Pyrazol-5(4H)-Ones via a Four-component Condensation	7
QSPR Analysis of Kidney Infection (Pyelonephritis) Drugs by Entropy Graphs Weighted with Topological Indices, and MATLAB Programming	7
A Novel Approach to Investigate Sadhana and PI Indices	7
Meso-Meso and β-Meso Imine-Bridged Thien-2-yl Porphyrin Dyads: Synthesis, Spectral and Electrochemical Investigations	7
A Review on Synthesis and Biological Applications of Quinoline Derivative as Fused Aromatic Compounds	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
Mixed Metric Dimension of Certain Carbon Nanocone Networks	7
Curcumin Biowaste Valorization with Microwave–Ultrasonic Energy-Efficient Irradiation Techniques Afford Sustainable Heterocyclic Compounds as Antibacterial and Anticancer Agents Supported by QSAR/DFT	7
Crystal Structure, DFT Investigation, Molecular Docking, Antioxidant and Thrombolytic Investigation of Thioxo Pyrimidine-5-Carboxylate	7
Synthesis, α-Glucosidase and β-Galactosidase Inhibitory Potentials and Molecular Docking of Some Novel Benzofuran-Pyridazine Derivatives	7
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	7
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
Study on the Interaction between Chalcone and DNA with Spectroscopy and Molecular Docking Technique	7