Polycyclic Aromatic Compounds

Article	Citations
On Topological Indices and QSPR Analysis of Drugs Used for the Treatment of Breast Cancer	47
Correlation Ability of Degree-Based Topological Indices for Physicochemical Properties of Polycyclic Aromatic Hydrocarbons with Applications	38
Comparative Study of Zagreb Indices for Capped, Semi-Capped, and Uncapped Carbon Nanotubes	36
QSPR Analysis of Some Novel Drugs Used in Blood Cancer Treatment Via Degree Based Topological Indices and Regression Models	34
Nickel Nanoparticles Originated from Cressa Leaf Extract in the Preparation of a Novel Melem@Ni-HPA Photocatalyst for the Synthesis of Some Chromenes and a Preliminary MTT Assay on the Anticancer Acti	33
On Entropy Measures of Polycyclic Hydroxychloroquine Used for Novel Coronavirus (COVID-19) Treatment	31
Comparative Study of Topological Indices for Capped and Uncapped Carbon Nanotubes	30
QSPR Study of Ve-Degree Based End Vertice Edge Entropy Indices with Physio-Chemical Properties of Breast Cancer Drugs	29
Synthesis, DFT and In Silico Anti-COVID Evaluation of Novel Tetrazole Analogues	28
On Topological Descriptors and Curvilinear Regression Analysis of Antiviral Drugs Used in COVID-19 Treatment	28
Cu-Modified Magnetic Creatine as an Efficient Catalyst for Regioselective Preparation of 1,2,3-Triazoles Derivatives	27
Computation of Zagreb Polynomials and Zagreb Indices for Benzenoid Triangular & Hourglass System	26
Computational Investigations for Identification of Bioactive Molecules from Baccaurea ramiflora and Bergenia ciliata as Inhibitors of SARS-CoV-2 Mpro	26
Synthesis, Characterization and Computational Analysis of Thiophene-2,5-Diylbis((3-Mesityl-3-Methylcyclobutyl)Methanone)	25
Experimental and Computational Evaluation of Syringic Acid – Structural, Spectroscopic, Biological Activity and Docking Simulation	24
On Topological Indices of Remdesivir Compound Used in Treatment of Corona Virus (COVID 19)	23
Quantitative Structure Analysis of Some Molecules in Drugs Used in the Treatment of COVID-19 with Topological Indices	23
Synthesis, Spectral Characterization, Electronic Structure and Biological Activity Screening of the Schiff Base 4-((4-Hydroxy-3-Methoxy-5-Nitrobenzylidene)Amino)-N-(Pyrimidin-2-yl)Benzene Sulfonamide	23
Molecular Modeling of the Spectroscopic, Structural, and Bioactive Potential of Tetrahydropalmatine: Insight from Experimental and Theoretical Approach	22
Structural Analysis of Three Types of PAHs using Entropy Measures	22
Supramolecular β-cyclodextrin as a Biodegradable and Reusable Catalyst Promoted Environmentally Friendly Synthesis of Pyrano[2,3-d]pyrimidine ScaffoldsviaTandem Knoevenagel–Michael–Cyclo	22
Synthesis of Pyrano [2,3-c] Pyrazole Derivatives Using a Novel Ionic-Liquid Based Nano-Magnetic Catalyst (Fe3O4@SiO2@(CH2)3NH@CC@Imidazole@SO	21
Molecular Structure, Experimental and Theoretical Vibrational Spectroscopy, (HOMO-LUMO, NBO) Investigation, (RDG, AIM) Analysis, (MEP, NLO) Study and Molecular Docking of Ethyl-2-{[4-Ethyl-5-(Quinolin	21
A Novel of Azo-Thiazole Moiety Alternative for Benzidine-Based Pigments: Design, Synthesis, Characterization, Biological Evaluation, and Molecular Docking Study	21
The Versatile Quinoline and Its Derivatives as anti-Cancer Agents: An Overview	21

Structural, Spectral, Molecular Docking, and Molecular Dynamics Simulations of Phenylthiophene-2-Carboxylate Compounds as Potential Anticancer Agents	21
One-Pot Multicomponent Synthesis of 3-Methyl-4-(Hetero)Arylmethylene Isoxazole-5(4H)-Ones Using Guanidine Hydrochloride as the Catalyst under Aqueous Conditions	20
Review on Synthesis and Medicinal Application of Dihydropyrano[3,2-b]Pyrans and Spiro-Pyrano[3,2-b]Pyrans by Employing the Reactivity of 5-Hydroxy-2-(Hydroxymethyl)-4H-Pyran-4-One	20
Facile and Efficient Synthesis of 9-Aryl-1,8-Dioxo-Octahydroxanthenes Catalyzed by Sulfacetamide	20
Antioxidant, Antimicrobial, DNA Cleavage, Fluorescence Properties and Synthesis of 4- (3,4,5-Trimethoxybenzyloxy) Phenoxy) Substituted Zinc Phthalocyanine	20
Modeling the anti-Methicillin-Resistant Staphylococcus aureus (MRSA) Activity of (E)-6-chloro-N 2 -phenyl-N 4	19
Regioselective One-Pot Synthesis and Antioxidant Activity Study of Trichloro Isatins and Dichloro Isatins	18
Synthesis, Biological Evaluation, and Molecular Docking of New Benzimidazole-1,2,3-Triazole Hybrids as Antibacterial and Antitumor Agents	18
Ambroxol: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study	18
Triethylenetetramine-Grafted Magnetic Graphene Oxide (Fe 3 O 4 @GO-NH 2 ) as a Reusable Heterog	18
Comparative Analysis of Reverse Degree and Entropy Topological Indices for Drug Molecules in Blood Cancer Treatment through QSPR Regression Models	17
Design, Synthesis, DFT, TD-DFT/PCM Calculations, and Molecular Docking Studies on the Anti-COVID-19, and Anti-SARS Activities of Some New Bis-Thiazoles and Bis-Thiadiazole	17
(E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, EL	17
Bio-Fe3O4-MNPs Promoted Green Synthesis of Pyrido[2,1-a]isoquinolines and Pyrido[1,2-a]quinolines: Study of Antioxidant and Antimicrobial Activity	17
Synthesis and Antibacterial Activity of New Imidazo[1,2-a]pyridines Festooned with Pyridine, Thiazole or Pyrazole Moiety	17
Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, Electronic Excitation, Molecular Docking, and DFT Studies on 2-Amino Thiophene Derivative	17
S-(+) Camphorsulfonic Acid Glycine (CSAG) as Surfactant-Likes Brønsted Acidic Ionic Liquid for One-Pot Synthesis of ß-Amino Carbonyl	17
Experimental Spectroscopic, Computational, Hirshfeld Surface, Molecular Docking Investigations on 1H-Indole-3-Carbaldehyde	17
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	16
Ag/CdO/Fe 3 O 4 @MWCNTs Promoted Green Synthesis of Novel Triazinopyrrolothiazepine: Investigation of Antioxidant and Antimicrobia	16
Synthesis, DFT and Antitumor Activity Screening of Some New Heterocycles Derived from 2,2'-(2-(1,3-Diphenyl-1H-Pyrazol-4-yl)Ethene-1,1-Diyl)Bis(4H-Benzo[d][1,3]Oxazin-4-One)	16
Synthesis of New Thiazole and Pyrazole Clubbed 1,2,3-Triazol Derivatives as Potential Antimycobacterial and Antibacterial Agents	16
2-(Alkylthio)-3-(Naphthalen-1-yl)Quinazolin-4(3H)-Ones: Ultrasonic Synthesis, DFT and Molecular Docking Aspects	16
M-Polynomial and Degree-Based Molecular Descriptors of Certain Classes of Benzenoid Systems	16
On Reverse Degree Based Topological Indices of Polycyclic Metal Organic Network	16
Three-dimensional graphene–magnetic Organometallic nanohybrid as High‐Performance Visible Light Photocatalyst for the C-C Coupling Reactions	16
Detailed Quantum Mechanical Studies on Three Bioactive Benzimidazole Derivatives and Their Raman Enhancement on Adsorption over Graphene Sheets	15
New Methods for Synthesis of 1,2,3-Triazoles: A Review	15
Exploration of Antioxidant, Anti-inflammatory and Anticancer Potential of Substituted 4-Thiazolidinone Derivatives: Synthesis, Biological Evaluation and Docking Studies	15
Synthesis and Antimicrobial Activities of Some New Bis(Schiff Bases) and Their Triazole-Based Lariat Macrocycles	15
Theoretical Investigation of 5-Fluorouracil and Tamoxifen Complex – Structural, Spectrum, DFT, ADMET and Docking Simulation	15
Steglich’s Base Catalyzed Three-Component Synthesis of Isoxazol-5-Ones	15
Topological Indices and QSPR Analysis of NSAID Drugs	15
Synthesis of Substituted Aryl Incorporated Oxazolo[4,5-b]Pyridine-Triazole Derivatives: Anticancer Evaluation and Molecular Docking Studies	15
Degree-Based Topological Aspects of Polyphenylene Nanostructures	14
Design and Rapid Microwave Irradiated One-Pot Synthesis of Tetrahydropyrimidine Derivatives and Their Screening In Vitro Antidiabetic Activity	14
Co and Zn Metal Phthalocyanines with Bulky Substituents: Anticancer, Antibacterial Activities and Their Inhibitory Effects on Some Metabolic Enzymes with Molecular Docking Studies	14
Effect of Polycyclic Aromatic Hydrocarbons (PAHs) on Respiratory Diseases and the Risk Factors Related to Cancer	14
Anticancer Activity of New Bis-(3-(Thiophen-2-yl)-1H-Pyrazol-4-yl)Chalcones: Synthesis, in-Silico, and in-Vitro Studies	14
Polycyclic Aromatic Hydrocarbons Formation and Mitigation in Meat and Meat Products	14
Design, Synthesis, Anticancer Evaluation, and Molecular Docking Studies of Thiazole–Pyrimidine Linked Amide Derivatives	14
Mono-Ammonium Phosphate Fertilizer Modified by Cadmium: An Efficient and Recyclable Catalyst for 2,3-Dihydroquinazolin-4(1H)-One Derivatives Synthesis	14
Benzimidazole-Quinoline Hybrid Scaffold as Promising Pharmacological Agents: A Review	14
Topological Properties of Supramolecular Chain of Different Complexes of N-Salicylidene-L-Valine	14
Topological Indices and QSPR Modeling of New Antiviral Drugs for Cancer Treatment	14
Salen: Insight into the Crystal Structure, Hirshfeld Surface Analysis, Optical Properties, DFT, and Molecular Docking Studies	14
Biological Activity and Molecular Docking Study of Some Bicyclic Structures: Antidiabetic and Anticholinergic Potentials	13
Design, Spectroscopic Studies, DFT Calculations and Evaluation of Biological Activity of Novel 1,3-Benzoxazines Encompassing Isoniazid	13
Effect of n-Butanol Addition to Diesel Fuel on Reduction of PAH Formation and Regulated Pollutants	13
Temporal Variations and Source Identification of Polycyclic Aromatic Hydrocarbons (PAHs) in Rainwater Collected in a Semi-Urban Area within an Industrial Area in Turkey	13

Molecular Docking and 3D-QSAR Studies on a Series of Benzenesulfonamide Derivatives as a Hepatitis B Virus Capsid Assembly Inhibitor	13
Synthesis and Activity Evaluation of Some Pyrazole–Pyrazoline Derivatives as Dual Anti-Inflammatory and Antimicrobial Agents	13
Synthesis, Characterization and Theoretical Investigations on the Molecular Structure, Electronic Property and anti-Trypanosomal Activity of Benzenesulphonamide-Based Carboxamide and Its Derivatives	13
Topological Study of Hydroxychloroquine Conjugated Molecular Structure Used for Novel Coronavirus (COVID-19) Treatment	13
Biosynthesized CuO as a Green and Efficient Nanophotocatalyst in the Solvent-Free Synthesis of Some Chromeno[4, 3-b]Chromenes. Studying anti- Gastric Cancer Activity	13
Synthesis, α-Glucosidase Inhibition, Anticancer, DFT and Molecular Docking Investigations of Pyrazole Hydrazone Derivatives	13
Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline Derivative (HQ)	13
Multicomponent Synthesis of Tetrahydrobenzo[b]Pyrans, Pyrano[2,3-d]Pyrimidines, and Dihydropyrano[3,2-c]Chromenes Catalyzed by Sodium Benzoate	13
Design, Synthesis, and Molecular Docking of Novel Hybrids of Coumarin-Dithiocarbamate Alpha-Glucosidase Inhibitors Targeting Type 2 Diabetes Mellitus	12
Synthesis, Characterization, DFT Analysis, Biological Evaluation, and Molecular Docking of Schiff Base Derived from Isatin–Isoniazid and Its Metal (II) Complexes	12
Copper(II) Monomer Bearing Phenolate-Based Ligand: Theoretical and Experimental Visions	12
Current Advancement in the Oxadiazole-Based Scaffolds as Anticancer Agents	12
Ultrasonic Promoted Regioselective Reactions of the Novel Spiro 3,1-Benzoxazon-Isobenzofuranone Dye Toward Some Organic Base Reagents	12
6-Amino-2-(4-fluorophenyl)-4-(trifluoromethyl)quinoline: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study	12
Theoretical Investigation of Inclusion Complexes of 3-Hydroxyflavone and Quercetin as Guests with Native and Modified β-Cyclodextrins as Hosts	12
β‐Cyclodextrin: An Efficient Supramolecular Catalyst for the Synthesis of Pyranoquinolines Derivatives under Ultrasonic Irradiation in Water	12
Rapid One-Pot Multicomponent Dioxane-HCl Complex Catalyzed Solvent-Free Synthesis of 3,4-Dihydropyrimidine-2-One Derivatives	11
Water Extract of Tamarindus Indica Seed Ash: An Agro-Waste Green Medium for One-Pot Three-Component Approach for the Synthesis of 4H-Pyran Derivatives	11
Barrier Potential, Structure (Monomer and Dimer), Inter- and Intra-Molecular Interactions, Vibrational Analysis, Fukui Functions, MESP, NBO, UV and NMR Analysis of Pyridine-3-Carboxylic Acid Using Spe	11
On Rational Curve Fitting between Topological Indices and Entropy Measures for Graphite Carbon Nitride	11
Biscoumarin Derivatives as Potent anti-Microbials: Graphene Oxide Catalyzed Eco-Benign Synthesis, Biological Evaluation and Docking Studies	11
DFT, Molecular Docking and ADME Studies of Thiazolidinones as Tyrosinase Inhibitors	11
M-Polynomials of Tetra-Cyano-Benzene Transition Metal Structure	11
Topological Properties of Concealed Non-Kekulean Benzenoid Hydrocarbon	11
Topological Study of Polycyclic Graphite Carbon Nitride	11
Resveratrol and Its Natural Analogues Inhibit RNA Dependant RNA Polymerase (RdRp) of Rhizopus oryzae in Mucormycosis through Computational Investigations	11
Schiff Base Metal Complexes as Antimicrobial and Anticancer Agents	11
Heterogeneously Catalyzed Pechmann Condensation Employing the HFe(SO4)2.4H2O-Chitosan Nano-Composite: Ultrasound-Accelerated Green Synthesis of Coumarins	11
Assessment of Sewage Molecular Markers in Port Dickson Coast and Kim Kim River with Sediment Linear Alkylbenzenes	10
Antibacterial Potential of Trihydroxycyclohexa-2,4-Diene-1-Carboxylic Acid: Insight from DFT, Molecular Docking, and Molecular Dynamic Simulation	10
Synthesis, Characterization, and Antimicrobial Activity of New Thienopyrimidine Derivatives	10
Quantum Mechanical Study, Spectroscopic (FT-IR, FT-Raman and UV-Vis) Study, NBO, NLO Analysis and Molecular Docking Studies of 2-Ethoxy-4-(Pyridine-2yliminomethyl)-Phenol	10
First-Principle Studies of Istradefylline with Emphasis on the Stability, Reactivity, Interactions and Wavefunction-Dependent Properties	10
Synthesis, Characterization, Molecular Docking and Antimicrobial Activity of Novel Spiropyrrolidine Derivatives	10
Mycotoxins: Food Safety, Consumer Health and Africa’s Food Security	10
In Silico Investigation of Electronic Structure, Binding Patterns and Molecular Docking of Nevirapine: An anti-HIV Type-1 Drug	10
Mortar–Pestle Grinding Technique as an Efficient and Green Method Accelerates the Tandem Knoevenagel–Michael Cyclocondensation Reaction in the Presence of Ethylenediamine Immobilized on the Magnetite	10
Magnetic Nanoparticles Supported Copper Nanocomposite: A Highly Active Nanocatalyst for Synthesis of Benzothiazoles and Polyhydroquinolines	10
Sustainable and Bio-Based Catalysts for Multicomponent Organic Synthesis: An Overview	10
Computation of the Forgotten Topological Index and Co-Index for Carbon Base Nanomaterial	10
1,4 Butanesultone Functionalized Graphitic Carbon Nitride: Efficient Catalysts for the One-Pot Synthesis of 1,4-Dihydropyridine and Polyhydroquinoline Derivative through Hantzsch Reaction	10
Molecular Structural Descriptors of Donut Benzenoid Systems	10
Rodenticidal Activity of Some Quinoline-Based Heterocycles Derived from Hydrazide–Hydrazone Derivative	10
Ultrasound-Promoted Pyruvic Acid Catalyzed Green Synthesis of Biologically Relevant Bis(Indolyl)Methanes Scaffold under Aqueous Condition	10
Vibrational Hamiltonian of Naphthalene (C10H8) Using Dynamical U(2) Lie Algebras	10
Azole-Based Antibacterial Agents: A Review on Multistep Synthesis Strategies and Biology	10
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
Microwave Irradiated Targeted Synthesis of Pyrrolobenzodiazepine Embrace 1,2,3-Triazole by Click Chemistry Synthetic Aspect and Evaluation of Anticancer and Antimicrobial Activity	10
1-hydroxy-6,6-Dimethyl-3-Phenyl-1,6-Dihydropyridine-2,5-Dione as a Promising Inhibitor of the SARS-CoV-2 Proteins: insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Stud	10
Degree Based Weighted Entropy Indices of Hyaluronic Acid-Curcumin Conjugates: an Anti-Tumor Drug	10
Synthesis and Characterization of Some Chitosan-Quinoline Nanocomposites as Potential Insecticidal Agents	10
Synthesis of 4,4'-(Aryl Methylene)Bis(3-Methyl-1H-Pyrazol-5-ol) Derivatives and Pyrano[2, 3-c] Pyrazole Derivatives Using an Engineered Copper-Based Nano-Magnetic Catalyst (Fe3	10
Introduction of Agar-Entrapping as a Novel Strategy to Improve the Catalytic Activity of Moisture-Absorbing Acidic Ionic Liquids: A Case Study in the Synthesis of 5-Arylidene Barbituric Acids and Pyra	10
Investigation of Barrier Potential, Structure (Monomer & Dimer), Chemical Reactivity, NLO, MEP, and NPA Analysis of Pyrrole-2- Carboxaldehyde Using Quantum Chemical Calculations	10
Synthesis, Docking and Density Functional Theory Approaches on 1,3-Bis-3-(4-Chlorophenyl)-2,3-Dihydroquinazolin-4(1H)-on-2-Thioxopropane toward the Discovery of Dual Kinase Inhibitor	9
Catalyst-Free and Solvent-Free Visible Light Assisted Synthesis of Tetrahydrobenzo[b]Pyran Scaffolds at Room Temperature	9
Systematic In Silico Studies of Corticosteroids and Its Binding Affinities with Glucocorticoid Receptor for Covid-19 Treatment: Ab-Initio, Molecular Docking and MD Simul	9
Per-6-NH2-β-CD as Supramolecular Host and Reusable Aminocyclodextrin Promoted Solvent-Free Synthesis of 2-Amino-4H-Chromene Scaffolds at Room Temperature	9
Modeling of Anthranilhydrazide (HL1) Salicylhydrazone and Its Copper Complexes Cu(I) and Cu(II) as a Potential Antimicrobial and Antituberculosis Therapeutic Candidate	9
X-Ray Crystallography, Spectral Analysis, DFT Studies, and Molecular Docking of (C 9 H 15 N 3 )	9
Synthesis and in Silico Antiviral Activity of Novel Bioactive Thiobarbituric Acid Based Hydrazones and Pyrazoles against SARS-CoV-2 Main Protease (Mpro)	9
Ionic Liquid-Coated Nanoparticles (CaO@SiO2@BAIL): A Bi-Functional and Environmentally Benign Catalyst for Green Synthesis of Pyridine, Pyrimidine, and Pyrazoline Derivatives	9
Experimental Spectroscopic, Structural (Monomer and Dimer), Molecular Docking, Molecular Dynamics Simulation and Hirshfeld Surface Analysis of 2-Amino-6-Methylpyridine	9
Synthesis, Anticancer Activity and Molecular Docking Studies of Hybrid Benzimidazole-1,3,4-Oxadiazol-2-N-Alkyl/Aryl Amines	9
Synthesis, Anticancer Activity, Pharmacokinetics, and Docking Study of Some New Heterocycles Linked Indole Moiety	9
DFT Simulation of Berberine Chloride with Spectroscopic Characterization – Biological activity and Molecular Docking against Breast Cancer	9
2-Aminoisoindoline-1,3-Dione-Functionalized Fe3O4/Chloro-Silane Core-Shell Nanoparticles as Reusable Catalyst: An Efficient Heterogeneous Magnetic Nanoparticles for Synthesis of	9
A Competent, Atom-Efficient and Sustainable Synthesis of Bis-Coumarin Derivatives Catalyzed over Strontium-Doped Asparagine Modified Graphene Oxide Nanocomposite	9
Imidazole Appended Novel Phenoxyquinolines as New Inhibitors of α-Amylase and α-Glucosidase Evidenced with Molecular Docking Studies	8
Efficient One-Pot Synthesis of 1,4-Dihydropyridine and Polyhydroquinoline Derivatives Using Sulfanilic Acid-Functionalized Boehmite Nano-Particles as an Organic-Inorganic Hybrid Catalyst	8
Micro-Solid Phase Extraction of Volatile Organic Compounds in Water Samples Using Porous Membrane-Protected Melamine-Modified MIL-88 Followed by Gas Chromatography-Mass Spectrometry	8
Microwave-Assisted One-Pot Three Component Synthesis of Some Thiazolyl(Hydrazonoethyl)Thiazoles as Potential Anti-Breast Cancer Agents	8
Design, Green Synthesis, and Biological Evaluation of New Substituted Tetrahydropyrimidine Derivatives as Acetylcholinesterase Inhibitors	8
Microwave-Assisted Multi-Component Green Synthesis of Benzo[α]furo[2, 3-c]phenazine Derivatives via a Magnetically-Separable Fe3O4@rGO@ZnO-HPA Nanocatalyst u	8
Borax: An Environmentally Clean Catalyst for the Synthesize of Pyrano[2,3-c]Pyrazoles and Xanthene-1,8-Diones in H2O	8
New Fluorescent Heterocyclic Compounds Derived From 3-Cyanobenzanthrone	8
A Highly Efficient and Eco-Friendly Synthesis of Disubstituted Imidazoles in Ionic Liquid from Gem-Dibromo Vinylarenes and Amidines	8
Effect of Apple Polyphenol and Three Antioxidants on the Formation of Polycyclic Aromatic Hydrocarbon in Barbecued Pork	8
Synthesis, Antimicrobial Capability and Molecular Docking of Heterocyclic Scaffolds Clubbed by 2-Azetidinone, Thiazole and Quinoline Derivatives	8
On Degree Based Topological Aspects of Some Dendrimers	8

Novel 1,2,4-triazolethiol–thiophen Hybrids: Facile Synthesis, Characterization, ADMET Prediction and Molecular Docking	8
Synthesis, Characterization and First Application of Graphene Oxide Functionalized Cu(II) Complex for the Synthesis of 1,2,3-Triazole Derivatives	8
Topological Study of Line Graph of Remdesivir Compound Used in the Treatment of Corona Virus	8
Synthesis, Electronic Structure, UV–Vis, Wave Function, and Molecular Docking Studies of Schiff Base (Z)-N-(Thiazol-2-yl)-4-((Thiophene-2-ylmethylene)Amino)Benzenesulfonamide	8
Therapeutic Efficacy of Benzimidazole and Its Analogs: An Update	8
Synthesis of 1-Piperoylpiperidine Investigated Through Spectroscopy, Quantum Computation, Pharmaceutical Activity, Docking and MD Simulation Against Breast Cancer	8
Synthesis of 1,3,4-Thiadiazole Derivatives Using Hydrazonoyl Bromide: Molecular Docking and Computational Studies	8
Synthesis, Structural Investigations, DFT Calculations, and Molecular Docking Studies of Novel 2-(Substituted-Aryloxymethyl)-5-(Pyridin-4-yl)-1, 3, 4-Oxadiazoles: Highly Potential InhA and Cytochrome	8
On Analysis of Temperature Based Topological Indices of Some Covid-19 Drugs	8
Gallium Oxide (Ga2O3): An Efficient Heterogeneous Nanocatalyst for One Pot, Multi-Component Synthesis of Polyhydroquinolines	8
Tri-vanadium Substituted Dawson-type Heteropolytungstate Nanocomposite (g-C 3 N 4 /Fe 3 O	8
Synthesis and Application of Novel Magnetic Glycoluril Tetrakis(Methylene Phosphorous Acid) as a Nano Biological Catalyst for the Preparation of Nicotinonitriles via a Cooperative Vinylogous An	8
Efficient Green Chemistry Approach for the Synthesis of 1,2,3-Triazoles Using Click Chemistry through Cycloaddition Reaction: Synthesis and Cytotoxic Study	8
Bisbenzoxazole Derivatives: Design, Synthesis,in VitroAntimicrobial, Antiproliferative Activity, and Molecular Docking Studies	8
Polypyridyl Coordinated Re(I) complexes for human tenascin-C (TNC) as an Antibreast Cancer Agent: An Intuition from Molecular Modeling and Simulations	8
Synthesis and Biological Evaluation of Novel Phenothiazine Derivatives as Potential Antitumor Agents	8
Topological Study of Carbon Nanotube and Polycyclic Aromatic Nanostar Molecular Structures	8
Molecular Dynamics Simulation, QSAR, DFT, Molecular Docking, ADMET, and Synthesis of Ethyl 3-((5-Bromopyridin-2-yl)Imino)Butanoate Analogues as Potential Inhibitors of SARS-CoV-2	8
Fe3O4/CuO Nanocomposite Promoted Green Synthesis of Functionalized Quinazolines Using Water Extract ofLettuce Leavesas Green Media: Study of Antioxidant Activity	8
Nano-Fe3O4–Cysteine as a Superior Catalyst for the Synthesis of Indeno[1,2-c]pyrazol-4(1H)-ones	7
Na2Ca(HPO4)2,an Efficient, Reusable Eco-Friendly Catalyst for the Synthesis of 1,8-Dioxo-Octahydroxanthenes and Biscoumarin Derivatives	7
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)	7
Molecular Descriptors of Porphyrin-based Dendrimer	7
N-(Phenylsulfonyl)Benzenesulfonamide: A New Organocatalyst for One-Pot, Solvent-Free Synthesis of Biginelli’s 3,4-Dihydropyrimidine-2(1H)-Thiones	7
DTP/SiO2 Assisted Synthesis of New Benzimidazole-Thiazole Conjugates Targeting Antitubercular and Antioxidant Activities	7
Synthesis and Biological Evaluation of Chromen-2-One and Chromen-2-Imine Derivatives Bearing Aryldiazenyl Moiety as Expected Antimicrobial Agents	7
Development of 1,3,4-Thiadiazole and Piperazine Fused Hybrid Quinazoline Derivatives as Dynamic Antimycobacterial Agents	7
DFT Analysis and Molecular Docking Studies of the Cocrystals of Sulfathiazole-Theophylline and Sulfathiazole-Sulfanilamide	7
Molecular Structural Characterization of Cycloparaphenylene and its Variants	7
Experimental and Computational Interaction Studies of (E)-N’-Benzylidene-5-Methyl-1H-Pyrazole-3-Carbohydrazide with α-Glucosidase and α-Amylase Enzymes: A Detailed Structural, Spectroscopic, and Bioph	7
QSAR Models for the Prediction of the Relationship Among Corrosion Inhibition Efficiency, Friction Coefficient and Oil Film Strength of Lubricants	7
Multiset and Mixed Metric Dimension for Starphene and Zigzag-Edge Coronoid	7
Green Synthesis, Molecular Docking, In Silico ADME and Biological Evaluation of Methoxy Substituted 1,5-Benzodiazepines as Potential Antioxidant, Anti-Inflammatory, and Antidiabetic Agents	7
New Benzochromeno[2,3-d]Pyrimidines and Benzochromenotriazolo[1,5-c]Pyrimidines as Potential Inhibitors of Topoisomerase II	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
On Metric Dimension and Fault Tolerant Metric Dimension of Some Chemical Structures	7
Molecular Structural Characterization of Supercorenene and Triangle-Shaped Discotic Graphene	7
Synthesis and Antitumor Activity Evaluation of Novel Pyrimidoquinoline Derivatives	7
Synthesis, X-Ray Structure Analysis, Computational Investigations, and In Vitro Biological Evaluation of New Thiazole-Based Heterocycles as Possible Antimicrobial Agents	7
Synthesis, Computational, Antibacterial and Antifungal Investigation of Two Tri-Fluorinated Chalcones of 1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)ethan-1-one	7
Recent Advances on Multicomponent Synthesis of Pyranopyrazoles Using Magnetically Recoverable Nanocatalysts	7
Amide-Linked Monocarbonyl Curcumin Analogues: Efficient Synthesis, Antitubercular Activity and Molecular Docking Study	7
QSPR Modeling with Curvilinear Regression on the Reverse Entropy Indices for the Prediction of Physicochemical Properties of Benzene Derivatives	7
Synthesis, Docking and Anticancer Evaluation of New Pyridine-3-Carbonitrile Derivatives	7
Polyphenolic Phytochemicals Exhibit Promising SARS-COV-2 Papain Like Protease (PLpro) Inhibition Validated through a Computational Approach	7
On Ve-Degree and Ev-Degree Based Topological Indices for the Series of Benzenoid Graphs	7
Irregularity Indices for Certain Anti-Tumor and Anti-Covid Drugs	7
Mesoporous SBA-15@Tromethamine-Pr: Synthesis, Characterization and Its Catalytic Application in the Synthesis of Bis(Pyrazolyl)Methanes	7
Spectroscopic, Solvation Effects and MD Simulation of an Adamantane-Carbohydrazide Derivative, a Potential Antiviral Agent	7
Antitubercular, Antimalarial Activity and Molecular Docking Study of New Synthesized 7-Chloroquinoline Derivatives	7
Virtual Screening of Alkaloids and Flavonoids as Acetylcholinesterase and MAO-B Inhibitors by Molecular Docking and Dynamic Simulation Studies	6
Cytotoxic Activity, Apoptosis Induction and Cell Cycle Arrest in Human Breast Cancer (MCF7) Cells by a Novel Fluorinated Tetrahydro-[1,2,4]Triazolo[3,4-a]Isoquinolin Chalcones	6
Detailed Structural Examination, Quantum Mechanical Studies of the Aromatic Compound Solarimfetol and Formation of Inclusion Compound with Cucurbituril	6
Estimation of Binding Sites of Efavirenz with 3EO9 Receptor: In Silico Molecular Docking and Molecular Dynamics Studies	6
Synthesis, Characterization and Insecticidal Activity against Cotton Leaf Worm of New Heterocyclics Which Scaffold on Hydrazide-Hydrazone Derivative	6
Ultrasound Promoted Synthesis of 2-Amino-4-H-Pyranoquinolines Using Sulphated Tin Oxide as a Catalyst	6
Solid-state Synthesis, electronic Structure Studies, Solvent Interaction through Hydrogen Bonding, and Molecular Docking Studies of 2,2’-((1,2-Phenylenebis(Azaneylylidene))Bis (Methaneylylidene))Diphe	6
Ionic Liquid [(EMIM)Ac] Catalyzed Green and Efficient Synthesis of Pyrano[2,3-c]Pyrazole Derivatives	6
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	6
Synthesis of Novel Heterocyclic Compounds Containing Thiazolyl-Pyrazoline Moiety from Chalcone Derivatives	6
New 1,2,3‐Triazole‐Tethered Thiazolidinedione Derivatives: Synthesis, Bioevaluation and Molecular Docking Study	6
Synthesis of New 2-(4-(1,4-Dihydropyridin-4-yl)Phenoxy)-N-Arylacetamides and Their Heterocyclic-Fused Derivatives via Hantzsch-Like Reaction	6
Temperature-Based Topological Indices and QSPR Analysis of COVID-19 Drugs	6
On Topological Properties of Planar Octahedron Networks	6
Design and Synthesis of Some New N-(Thiazol-2-yl) Benzamides of Quinoxaline as DNA Topoisomerase II Targeting Anticancer Agents and ADMET	6
1,2,4-Triazole-3-Thiones: Greener, One-Pot, Ionic Liquid Mediated Synthesis and Antifungal Activity	6
On Topological Descriptors of Polycyclic Aromatic Benzenoid Systems	6
Adsorption of Phenothiazine Derivatives on Graphene – DFT, Docking and MD Simulation	6
Investigation of the Anti-Plasmodial Properties of N -2-Oxo Pyrrolidine Pentanamide-Based Sulfonamides: Experimental and Theoretical Approach	6
Synthesis and Biological Activity Evaluation of Some New Coumarin Derivatives as Potent Anticonvulsant and CNS-Depressant Agents	6
A Study on Polycyclic Aromatic Hydrocarbon and Heavy Metal Concentrations of Commercial Grilled Meat (Suya) and Smoked Catfish (Clarias gariepinus Burchell, 1822) Fish from South-West, Nigeria	6
Computational Investigation for the Removal of Hydrocarbon Sulfur Compounds by Zinc Oxide Nano-Cage (Zn12O12-NC)	6
On Computation of Entropy Measures and Their Statistical Analysis for Complex Benzene Systems	6
Design, Synthesis, Biological Evaluation and Molecular Docking Studies of 1,4-Disubstituted 1,2,3-Triazoles: PEG-400:H2O Mediated Click Reaction of Fluorescent Organic Probes under Ultrason	6
Assessment of Polycyclic Aromatic Hydrocarbons Content in Marine Organisms of Commercial Interest from the Romanian Black Sea Coast	6
Preparation and Characterization of a Novel Magnetic Nano Catalyst for Synthesis and Antibacterial Activities of Novel Furan-2(5H)-Ones Derivatives	6
One-Pot Three-Component Synthesis of 1-(α-Aminoalkyl)-2-Naphthols Using Nano-[Ni-4MSP](NO3)2 as a New Catalyst	6
Synthesis, Biological Evaluation, and Computational Studies of 6-Fluoro-3-(Piperidin-4-yl)-1,2-Benzisoxazole Sulfonamide Conjugates	6
Reactions and Antibacterial Activity of 6-Bromo-3-(2-Bromoacetyl)-2H-Chromen-2-One	6
Synthesis, Characterization and Antibacterial Investigation of Mononuclear Copper (II) Complexes of Amine-phenolate Based Ligands	6
Synthesis and Antimicrobial Activity of New Triazines, Tetrazines, Thiazinoquinoxalines, Thienotriazepine-imidazo[4, 5-b]quinolines from Isatin Derivatives	6
Recent Update on the Pharmacological Significance of Isatis tinctoria L. (Brassicaceae) Extracts	6
Numerous Heterocyclic Compounds with an Isonicotinic Moiety have Been Studied for Their Synthesis, Antibacterial, Anticancer, Docking Simulation, and DFT Characteristics	6
Eco-Friendly Conversion of p-Nitrophenol into p-Aminophenol Using Calix[4]arene Derived CuO Nanoparticles: An Excellent Catalytic Agent	6
Exploring the Synergistic Effect of Tegafur-Syringic Acid Adduct Against Breast Cancer through DFT Computation, Spectroscopy, Pharmacokinetics and Molecular Docking Simulation	6
Immobilization of CdCl2on filamentous silica nanoparticles as an efficient catalyst for the solvent free synthesis of some amidoalkyl derivatives	6
Multi-Component Synthesis of Indole-Substituted Heterocycles– A Review	6
DFT, Molecular Docking, Molecular Dynamics Simulation, and Hirshfeld Surface Analysis of 2-Phenylthioaniline	6
Convenient Synthesis of Some New Thiophene, Pyrazole, and Thiazole Derivatives Bearing Biologically Active Sulfonyl Guanidine Moiety	6
An Efficient and Rapid Synthesis of 1,4-Dihydropyrano[2,3-c]Pyran and 1,4-Dihydropyrano[2,3-c]Quinoline Derivatives Using Copper Nanoparticles Grafted on Carbon Microspheres	6
Bounds of Some Degree Based Indices of Lexicographic Product of Some Connected Graphs	6
Crystal Growth, Structural, Vibrational, Effects of Hydrogen Bonding(C-H…O and C-H…N), Chemical Reactivity, Antimicrobial Activity, Inhibitory Effects and Molecular Dynamic Simulation of 4-Methoxy-N-(	6
Different Versions of Atom-Bond Connectivity Indices of Some Molecular Structures: Applied for the Treatment and Prevention of COVID-19	6
On Molecular Descriptors of Polycyclic Aromatic Hydrocarbon	6
Study of Carbon Nanbotubes and Boron Nanotubes Using Degree Based Topological Indices	6