Polycyclic Aromatic Compounds, Volume 44, Issue 4 (2024)

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Polycyclic Aromatic Compounds, Volume 44, Issue 4 (2024)

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Research Articles

Article
Exploring the Synergistic Effect of Tegafur-Syringic Acid Adduct Against Breast Cancer through DFT Computation, Spectroscopy, Pharmacokinetics and Molecular Docking Simulation
Azar Zochedh, Kaliraj Chandran, Athimoolam Shunmuganarayanan & Asath Bahadur Sultan
Pages: 2153-2187
Published online: 29 May 2023
AbstractforExploring the Synergistic Effect of Tegafur-Syringic Acid Adduct Against Breast Cancer through DFT Computation, Spectroscopy, Pharmacokinetics and Molecular Docking Simulation | Full Text | References | PDF (6.1 MB) | EPUB | Supplemental
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Article
Antibacterial Activity and in Silico Investigation of 2-[(3-Substitutedphenyl) Azomethine] Phenol as anti-SARS-CoV-2 Mpro and anti-Plasmodium falciparum Agents
Mohamed Yazid Belghit, Dalal Harkati & Abdelhamid Moussi
Pages: 2188-2211
Published online: 21 May 2023
AbstractforAntibacterial Activity and in Silico Investigation of 2-[(3-Substitutedphenyl) Azomethine] Phenol as anti-SARS-CoV-2 Mpro and anti-Plasmodium falciparum Agents | Full Text | References | PDF (4.8 MB) | EPUB | Supplemental
  • 76 Views
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Article
Synthesis of Novel Pyrazolyl and Isoxazolyl 3-(Furan-2-yl)-5-Methyl-1-(4-Nitrophenyl)-1H-Pyrazol-4-yl Derivatives via Regioselectivity of the 1,3-Dipolar Cycloaddition
Mirna T. Helmy, Farid M. Sroor, Hamdi M. Hassaneen, Mohamed A. Mohamed Teleb & Fatma M. Saleh
Pages: 2212-2225
Published online: 21 May 2023
AbstractforSynthesis of Novel Pyrazolyl and Isoxazolyl 3-(Furan-2-yl)-5-Methyl-1-(4-Nitrophenyl)-1H-Pyrazol-4-yl Derivatives via Regioselectivity of the 1,3-Dipolar Cycloaddition | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
  • 51 Views
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Article
An Algebraic Approach to Calculate Some Topological Coindices and QSPR Analysis of Some Novel Drugs Used in the Treatment of Breast Cancer
Esra Öztürk Sözen & Elif Eryaşar
Pages: 2226-2243
Published online: 24 May 2023
AbstractforAn Algebraic Approach to Calculate Some Topological Coindices and QSPR Analysis of Some Novel Drugs Used in the Treatment of Breast Cancer | Full Text | References | PDF (2.3 MB) | EPUB
  • 223 Views
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Article
Effect of Modified Nano-Graphene Oxide and Silicon Carbide Nanoparticles on the Mechanical Properties and Durability of Artificial Stone Composites from Waste
Reza Iranmanesh, Ameer A. Alameri, Ghufran Sh.Jassim, Haider Abdulkareem Almashhadani, Diyar Adel Lateef, Abduladheem Turki Jalil, Raed H. C. Alfilh & Yasser Fakri Mustafa
Pages: 2244-2256
Published online: 25 May 2023
AbstractforEffect of Modified Nano-Graphene Oxide and Silicon Carbide Nanoparticles on the Mechanical Properties and Durability of Artificial Stone Composites from Waste | Full Text | References | PDF (1.6 MB) | EPUB
  • 147 Views
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Article
Green Synthesis of New Xanthene-based Azo Dyes Using CuI-graphene Nanocomposite and Evaluation of Their Antioxidant and Antimicrobial Activities
Shahrzad Abdolmohammadi, Zinatossadat Hossaini & Zahra Azizi
Pages: 2257-2269
Published online: 25 May 2023
AbstractforGreen Synthesis of New Xanthene-based Azo Dyes Using CuI-graphene Nanocomposite and Evaluation of Their Antioxidant and Antimicrobial Activities | Full Text | References | PDF (2.1 MB) | EPUB
  • 62 Views
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Article
On Some Bounds of Multiplicative K Banhatti Indices for Polycyclic Random Chains
Kiran Naz, Sarfraz Ahmad, Muhammad Kamran Siddiqui, Hafiz Muhammad Bilal & Muhammad Imran
Pages: 2270-2291
Published online: 29 May 2023
AbstractforOn Some Bounds of Multiplicative K Banhatti Indices for Polycyclic Random Chains | Full Text | References | PDF (1.9 MB) | EPUB
  • 68 Views
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Article
Design, Synthesis, Bioactivity Analyses, and Molecular Docking Study of Triazine-Tyrosine Based Derivatives as Drugs like Fingolimod for Treatment of Multiple Sclerosis
Parvin Asadi, Ghadamali Khodarahmi, Amin Rafiee, Mehdi Aliomrani & Farshid Hassanzadeh
Pages: 2292-2311
Published online: 31 May 2023
AbstractforDesign, Synthesis, Bioactivity Analyses, and Molecular Docking Study of Triazine-Tyrosine Based Derivatives as Drugs like Fingolimod for Treatment of Multiple Sclerosis | Full Text | References | PDF (3.3 MB) | EPUB
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Article
Structural, Spectroscopic, Mechanical, and Nonlinear Optical Properties of 4-Dimethylaminopyridinium Picrate Single Crystal for Optoelectronic Applications
G. Sivaraj, N. Jayamani, V. Siva & S. Kannan
Pages: 2312-2331
Published online: 02 Jun 2023
AbstractforStructural, Spectroscopic, Mechanical, and Nonlinear Optical Properties of 4-Dimethylaminopyridinium Picrate Single Crystal for Optoelectronic Applications | Full Text | References | PDF (2.5 MB) | EPUB
  • 38 Views
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Article
Fluorescent Azomethine by the Condensation of Sulfadiazine and 4-Chlorobenzaldehyde in Solution: Synthesis, Characterization, Solvent Interactions, Electronic Structure, and Biological Activity Prediction
N. Elangovan, S. Sowrirajan, Abdullah Yahya Abdullah Alzahrani, Deepthi S. Rajendran Nair & Renjith Thomas
Pages: 2332-2353
Published online: 29 May 2023
AbstractforFluorescent Azomethine by the Condensation of Sulfadiazine and 4-Chlorobenzaldehyde in Solution: Synthesis, Characterization, Solvent Interactions, Electronic Structure, and Biological Activity Prediction | Full Text | References | PDF (3.8 MB) | EPUB | Supplemental
  • 83 Views
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Article
Synthesis, Spectroscopic Analysis, Charge and Proton Transfer Interaction Studies, In-Vitro, and In-Silico Antimicrobial, Pharmacokinetics Studies of Piperazin-1-Ium 4-Aminobenzoate Monohydrate: A Density Functional Theory Approach
E. Bravanjalin Subi, D. Arul Dhas, I. Hubert Joe & S. Balachandran
Pages: 2354-2380
Published online: 29 May 2023
AbstractforSynthesis, Spectroscopic Analysis, Charge and Proton Transfer Interaction Studies, In-Vitro, and In-Silico Antimicrobial, Pharmacokinetics Studies of Piperazin-1-Ium 4-Aminobenzoate Monohydrate: A Density Functional Theory Approach | Full Text | References | PDF (4.8 MB) | EPUB | Supplemental
  • 62 Views
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Article
Polymethyldopamin@Fe3O4 for Magnetic Solid Phase Extraction of Polycyclic Aromatic Hydrocarbons Combined with DES as Desorption Solvent and High-Performance Liquid Chromatography-Ultraviolet Detection
Milad Ghani, Behrooz Maleki, Zahra Jafari & Hojat Veisi
Pages: 2381-2393
Published online: 10 Jun 2023
AbstractforPolymethyldopamin@Fe3O4 for Magnetic Solid Phase Extraction of Polycyclic Aromatic Hydrocarbons Combined with DES as Desorption Solvent and High-Performance Liquid Chromatography-Ultraviolet Detection | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
  • 117 Views
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Article
Synthesis of Biologically Active α-Tetralone Condensate: Growth of Single Crystal, Characterization by Experimental and Simulation Methods
Afsar N.D. Reuben Jonathan, Sivalingam Ramesh, S. Manivannan & J. Irshad Ahamed
Pages: 2394-2418
Published online: 01 Jun 2023
AbstractforSynthesis of Biologically Active α-Tetralone Condensate: Growth of Single Crystal, Characterization by Experimental and Simulation Methods | Full Text | References | PDF (4.5 MB) | EPUB | Supplemental
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Article
Spectroscopic Characterization, Quantum Chemical Studies, Molecular Docking and Drug Likeness of 5-Acetyl-2,4 Dimethyl-1H-Pyrrole-3-Carboxylic Acid as a Potent Anti-melanoma Drug
A. Kavi Bharathi, S. Christopher Jeyaseelan, Shamima Hussain & A. Milton Franklin Benial
Pages: 2419-2441
Published online: 02 Jun 2023
AbstractforSpectroscopic Characterization, Quantum Chemical Studies, Molecular Docking and Drug Likeness of 5-Acetyl-2,4 Dimethyl-1H-Pyrrole-3-Carboxylic Acid as a Potent Anti-melanoma Drug | Full Text | References | PDF (3.8 MB) | EPUB
  • 68 Views
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Article
Tetrabutylammonium Valinate Ionic Liquid Grafted Nano-SiO2: A Novel Heterogeneous and Reusable Catalytic System for the Synthesis of Naphthopyran Derivatives Under Solvent-Less Condition
Shivani Verma, Sanjeev Verma, Akansha Agrwal & Virendra Kasana
Pages: 2442-2457
Published online: 04 Jun 2023
AbstractforTetrabutylammonium Valinate Ionic Liquid Grafted Nano-SiO2: A Novel Heterogeneous and Reusable Catalytic System for the Synthesis of Naphthopyran Derivatives Under Solvent-Less Condition | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 52 Views
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Article
QSPR Analysis of Some Novel Drugs Used in Blood Cancer Treatment Via Degree Based Topological Indices and Regression Models
Shahid Zaman, Hafiza Sana Arbab Yaqoob, Asad Ullah & Mariam Sheikh
Pages: 2458-2474
Published online: 04 Jun 2023
AbstractforQSPR Analysis of Some Novel Drugs Used in Blood Cancer Treatment Via Degree Based Topological Indices and Regression Models | Full Text | References | PDF (1.5 MB) | EPUB
  • 324 Views
  • 29 CrossRef citations
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Article
Synthesis, Reactivity Properties, Experimental and Computational Analysis of Sulfathiazole-4-Nitrobenzoic Acid: An Antimicrobial Agent
Bravanjalin Subi E, D. Arul Dhas, S. Balachandran & I. Hubert Joe
Pages: 2475-2507
Published online: 12 Jun 2023
AbstractforSynthesis, Reactivity Properties, Experimental and Computational Analysis of Sulfathiazole-4-Nitrobenzoic Acid: An Antimicrobial Agent | Full Text | References | PDF (5.8 MB) | EPUB | Supplemental
  • 65 Views
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Article
Green Synthesis and Theoretical Study of New Azepinodiazepine Derivatives with Biological Activity: Application of Fe3O4/ZnO@MWCNT
Zahra Azizi, Maryam Ghazvini, Siavash Afrashteh & Zinatossadat Hossaini
Pages: 2508-2534
Published online: 10 Jun 2023
AbstractforGreen Synthesis and Theoretical Study of New Azepinodiazepine Derivatives with Biological Activity: Application of Fe3O4/ZnO@MWCNT | Full Text | References | PDF (3.8 MB) | EPUB
  • 78 Views
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Article
Activated Carbon and Zeolite Promoted Removing Aromatic Antibiotic Such as Cefixime and Amoxicillin from Aqueous Environment: Synthesis of Pyrrol Derivatives Using Amoxicillin
Rasool Paidar, Gagik Badalians Gholikandi, Abolghasem Alighardashi, Yousef Dadban Shahamat & Hadi Rahimzadeh Barzaki
Pages: 2535-2552
Published online: 08 Jun 2023
AbstractforActivated Carbon and Zeolite Promoted Removing Aromatic Antibiotic Such as Cefixime and Amoxicillin from Aqueous Environment: Synthesis of Pyrrol Derivatives Using Amoxicillin | Full Text | References | PDF (3.2 MB) | EPUB
  • 90 Views
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Article
Synthesis, Spectroscopic Analysis, Molecular Docking, Molecular Dynamics Simulation of 5-(Adamantan-1-yl)-4-(3-Chlorophenyl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione, a Potential Anti-proliferative Agent
Alaa S. Abdelrazeq, Hazem A. Ghabbour, Lamya H. Al-Wahaibi, Mohammed S. M. Abdelbaky, Santiago Garcia-Granda, Ali A. El-Emam, Shilendra K. Pathak, Ruchi Srivastava, Anushree Maurya, Vikas K. Shukla, Onkar Prasad & Leena Sinha
Pages: 2553-2575
Published online: 08 Jun 2023
AbstractforSynthesis, Spectroscopic Analysis, Molecular Docking, Molecular Dynamics Simulation of 5-(Adamantan-1-yl)-4-(3-Chlorophenyl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione, a Potential Anti-proliferative Agent | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
  • 107 Views
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Article
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 Applications
Abida Anwar, Riaz Hussain, Muhammad Usman Khan, Junaid Yaqoob, Mohamed Bourass & Norah Alhokbany
Pages: 2576-2597
Published online: 08 Jun 2023
AbstractforSurface Functionalization of Sulflower with Superhalogens Doping to Achieve Robustly Large Nonlinear Optical Response: Interactive Design Computation of New NLO Materials for Modern Electro-Optic Applications | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
  • 267 Views
  • 3 CrossRef citations
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Article
Synthesis, X-Ray Diffraction, Spectroscopic Characterization, Hirshfeld Surface Analysis, Molecular Docking Studies, and DFT Calculation of New Pyrazolone Derivatives
Younesse Ait Elmachkouri, Yusuf Sert, Ezaddine Irrou, El Hassane Anouar, Hassan Ouachtak, Joel T. Mague, Nada Kheira Sebbar, El Mokhtar Essassi & Mohamed Labd Taha
Pages: 2598-2619
Published online: 13 Jun 2023
AbstractforSynthesis, X-Ray Diffraction, Spectroscopic Characterization, Hirshfeld Surface Analysis, Molecular Docking Studies, and DFT Calculation of New Pyrazolone Derivatives | Full Text | References | PDF (4.6 MB) | EPUB | Supplemental
  • 107 Views
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Article
The Effects of Conjugated Fused Ring System: An Investigation of Electronic, Nonlinear Optical, X-Ray Structural Properties and Computational Studies on Chalcone Derivatives
Dian Alwani Zainuri, Mundzir Abdullah, Siti Nabilla Aliya Mohd Nizar, Siti Noor Farhana Ab Rahman, Nurhamidahtulhusna Zahari, Muhamad Fikri Zaini, Mohamad Aizat Abu Bakar, Suhana Arshad & Abdul Razak Ibrahim
Pages: 2620-2643
Published online: 15 Jun 2023
AbstractforThe Effects of Conjugated Fused Ring System: An Investigation of Electronic, Nonlinear Optical, X-Ray Structural Properties and Computational Studies on Chalcone Derivatives | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
  • 134 Views
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Article
Distance-Based Topological Descriptors of Capra Operation on Some Graphs
Mehar Ali Malik, Muhammad Aqib, Iqra Batool & Hafiz Muhammad Humza
Pages: 2644-2658
Published online: 13 Jun 2023
AbstractforDistance-Based Topological Descriptors of Capra Operation on Some Graphs | Full Text | References | PDF (1.7 MB) | EPUB
  • 53 Views
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Article
Design and Synthesis of 1,2,3-Triazole Incorporated Isoflavone Derivatives as Anticancer Agents
Koteswaraiah M, Tasqeeruddin Syed, Praveen Ch, Raveendrareddy Gopireddy, Srinivas Uppalanchi & Veerareddy Thummaluru
Pages: 2659-2674
Published online: 18 Jun 2023
AbstractforDesign and Synthesis of 1,2,3-Triazole Incorporated Isoflavone Derivatives as Anticancer Agents | Full Text | References | PDF (2.1 MB) | EPUB
  • 45 Views
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Article
Organocatalytic [3 + 2] Cycloaddition Reaction: Synthesis of Fully Decorated Sulfonyl-1,2,3-Triazolyl Pyrimidines as Potent Anticancer and EGFR Inhibitors
Jagan Mohan Reddy Velidandla & Shiva Kumar Koppula
Pages: 2675-2687
Published online: 10 Jun 2023
AbstractforOrganocatalytic [3 + 2] Cycloaddition Reaction: Synthesis of Fully Decorated Sulfonyl-1,2,3-Triazolyl Pyrimidines as Potent Anticancer and EGFR Inhibitors | Full Text | References | PDF (1.3 MB) | EPUB
  • 94 Views
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Article
Environmental Impact of 2A 2B Carcinogenic Polycyclic Aromatic Hydrocarbons (PAHs) in Industrial Soil: status, Profile, Concentration, and Assessment to Humans Health Risks
Mohamed H. EL-Saeid, Abdulaziz G. Alghamdi & Dhaifallah M. Al‑thamili
Pages: 2688-2702
Published online: 15 Jun 2023
AbstractforEnvironmental Impact of 2A 2B Carcinogenic Polycyclic Aromatic Hydrocarbons (PAHs) in Industrial Soil: status, Profile, Concentration, and Assessment to Humans Health Risks | Full Text | References | PDF (1.6 MB) | EPUB
  • 80 Views
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Article
Antibacterial Activity of Novel 1-Cyclopropyl-6,7-Difluoro-8-Methoxy-4-Oxo-1,4-Dihydroquinoline-3-Carbohydrazide Derivatives
Zaki Ahmed B. Munshi, Mubarak H. Shaikh, Pravinsing S. Girase, Iqrar Ahmad, Harun Patel & Bhata R. Chaudhari
Pages: 2703-2714
Published online: 09 Jun 2023
AbstractforAntibacterial Activity of Novel 1-Cyclopropyl-6,7-Difluoro-8-Methoxy-4-Oxo-1,4-Dihydroquinoline-3-Carbohydrazide Derivatives | Full Text | References | PDF (1.5 MB) | EPUB
  • 57 Views
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Article
4-Thiazolidinone Based 5-Arylidene Hybrids: Design, Synthesis, Antimicrobial Activity, and Molecular Docking Studies
Nisheeth C. Desai, Dharmpalsinh J. Jadeja, Ashvinkumar G. Khasiya, Bharti P. Dave & Vijay M. Khedkar
Pages: 2715-2732
Published online: 13 Jun 2023
Abstractfor4-Thiazolidinone Based 5-Arylidene Hybrids: Design, Synthesis, Antimicrobial Activity, and Molecular Docking Studies | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 109 Views
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Article
Neighborhood Number-Based Topological Indices of Graphene
Shihab P.M.Mathew Varkey T.K.Lijo Vincent, Teena Liza John, Riyas A.Rajesh Kumar T.J.
Pages: 2733-2751
Published online: 28 Jun 2023
AbstractforNeighborhood Number-Based Topological Indices of Graphene | Full Text | References | PDF (2.2 MB) | EPUB
  • 173 Views
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Article
An Expedient Three-component Synthesis of Novel Pyrido-pyrimidine Derivatives: Antimicrobial Activity, Molecular Docking, and ADME Studies
Sonam Rai, Abha Bishnoi, Shaheen Fatma, Shraddha Shukla, Poornima Devi & Vineeta Singh
Pages: 2752-2774
Published online: 10 Jun 2023
AbstractforAn Expedient Three-component Synthesis of Novel Pyrido-pyrimidine Derivatives: Antimicrobial Activity, Molecular Docking, and ADME Studies | Full Text | References | PDF (3.9 MB) | EPUB
  • 91 Views
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Article
Computing Molecular Descriptors of Polyphenylene Dendrimer
Jia-Bao Liu, D. Antony Xavier, Eddith Sarah Varghese, Annmaria Baby & Deepa Mathew
Pages: 2775-2790
Published online: 18 Jun 2023
AbstractforComputing Molecular Descriptors of Polyphenylene Dendrimer | Full Text | References | PDF (1.6 MB) | EPUB
  • 66 Views
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Article
Synthesis, Macro-Dielectric, Electronic µ-Influx, Voltage Controlling and Computational Studies of Novel Aromatic Cyclic AMPF Crystals
Balamurugapandian N, Christy S, SenthilKannan K & Vimalan M
Pages: 2791-2801
Published online: 18 Jun 2023
AbstractforSynthesis, Macro-Dielectric, Electronic µ-Influx, Voltage Controlling and Computational Studies of Novel Aromatic Cyclic AMPF Crystals | Full Text | References | PDF (2.2 MB) | EPUB
  • 29 Views
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Article
Exploration of Experimental, Theoretical, Molecular Docking, and Electronic Excitation Studies of Carboxylate-Appended (2-Pyridyl)Alkylamine Ligand†
Pawanjeet Kaur, Indresh Verma, Ghazala Khanum, Akram Ali, Nazia Siddiqui, Saleem Javed & Himanshu Arora
Pages: 2802-2819
Published online: 28 Jun 2023
AbstractforExploration of Experimental, Theoretical, Molecular Docking, and Electronic Excitation Studies of Carboxylate-Appended (2-Pyridyl)Alkylamine Ligand† | Full Text | References | PDF (4 MB) | EPUB | Supplemental
  • 94 Views
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Article
Synthesis of New Amide Linked Biphenoloxy 1,2,3-Triazoles as Antitubercular and Antimicrobial Agents
Sambhaji T. Dhumal, Tejshri R. Deshmukh, Kishan P. Haval, Vagolu Siva Krishna, Dharmarajan Sriram, Vijay M. Khedkar, Naziya N. M. A. Rehman, Prashant P. Dixit & Ramrao A. Mane
Pages: 2820-2832
Published online: 25 Jun 2023
AbstractforSynthesis of New Amide Linked Biphenoloxy 1,2,3-Triazoles as Antitubercular and Antimicrobial Agents | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 167 Views
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Article
Green Synthesis and Study of Biological Activity of New Spiropyrrolooxindoles Using Ag@KF/Clinoptilolite Nanoparticles as Catalyst
Nafiseh Tabarsa, Ramin Zafar Mehrabian, S. Zahra Sayyed Alangi & Zinatossadat Hossaini
Pages: 2833-2854
Published online: 29 Jun 2023
AbstractforGreen Synthesis and Study of Biological Activity of New Spiropyrrolooxindoles Using Ag@KF/Clinoptilolite Nanoparticles as Catalyst | Full Text | References | PDF (2.9 MB) | EPUB
  • 54 Views
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Article
One-Pot Multi-Component Synthesis of Polysubstituted Pyridines Using DBU-SiO2 as a Robust Recyclable Catalyst
Chiranjeevi Yakkanti, Vaikunta Rao L, Nagaraju Kerru, Simhachalam Gorle, Shankar Madhavaram, Raghunadh Akula & Sandeep V. H. S. Bhaskaruni
Pages: 2855-2862
Published online: 21 Jun 2023
AbstractforOne-Pot Multi-Component Synthesis of Polysubstituted Pyridines Using DBU-SiO2 as a Robust Recyclable Catalyst | Full Text | References | PDF (1.1 MB) | EPUB | Supplemental
  • 72 Views
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Review Article

Review Article
Synthetic Approaches for Annulated Quinolines at Face a
Youssef A. Alnamer, Magdy A. Ibrahim, Aya Ahmed, Nada M. Ali & Al-Shimaa Badran
Pages: 2863-2886
Published online: 21 Jun 2023
AbstractforSynthetic Approaches for Annulated Quinolines at Face a | Full Text | References | PDF (2.5 MB) | EPUB
  • 81 Views
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