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RESEARCH PAPER · Chemical Data Collections · 2019

DFT analysis on spectral and NLO properties of (2E)-3-[4-(dimethylamino) phenyl]-1-(naphthalen-2-yl) prop-2-en-1-one; a d-π-A chalcone derivative and its docking studies as a potent hepatoprotective agent

C. Lakshmi, Sreedharan Balachandran, D. Arul Dhas, Anuf A. Ronaldo, Isaac Hubert Joe

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42 direct citing works

DFT analysis on spectral and NLO properties of (2E)-3-[4-(dimethylamino) phenyl]-1-(naphthalen-2-yl) prop-2-en-1-one; a d-π-A chalcone derivative and its docking studies as a potent hepatoprotective agentOriginalHirshfeld Surface analysis, spectroscopic, biological studies and molecular docking of (4E)-4-((naphthalen-2-yl)methyleneamino)-1,2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one27Biological Role of Chalcones in Medicinal Chemistry37Synthesis and antitumor activity of some nitrogen heterocycles bearing pyrimidine moiety28DFT of para methoxy dichlorochalcone isomers. Investigation of structure, conformation, FMO, charge, and NLO properties11Synthesis, spectral characterization and biological evaluations with DFT analysis on molecular geometry and NLO of 1,4,7,10-tetraazacyclotetradecane-11,14-dione9Synthesis and Structure Characterization of 1-(4-Bromophenyl)-3-(2-Chloro-6-Fluorophenyl) Prop-2-En-1-One Using Spectroscopic Techniques and Density Functional Theory0UV-A and UV-B banning highly soluble photocrosslinkable thermotropic liquid crystalline copolyesters with ether linkage in the backbone1Design, synthesis, and SAR studies of novel 4-methoxyphenyl pyrazole and pyrimidine derivatives as potential dual tyrosine kinase inhibitors targeting both EGFR and VEGFR-295Structure Characterization, Spectroscopic investigation and Nonlinear Optical Study using Density Functional Theory of (E)-1-(4-Chlorophenyl)-3-(4-methylphenyl) prop-2-en-1-one2Synthesis, crystal structure, ATR-FTIR, FT-Raman and UV spectra, structural and spectroscopic analysis of (3E)‐4‐[4‐(dimethylamine)phenyl]but‐3‐en‐2‐one13Coordination metal effect on the nonlinear optical properties and biological activity of double selenates8Spectroscopic investigation and density functional theory prediction of first and second order hyperpolarizabilities of 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)‑prop-2-en-1-one11Nonlinear optical activity of piperazine-1,4-diium bis(sulfanilate) compound22Novel 4-thiophenyl-pyrazole, pyridine, and pyrimidine derivatives as potential antitumor candidates targeting both EGFR and VEGFR-2; design, synthesis, biological evaluations, and in silico studies57Effect of extended π-conjugation on photophysical characteristics of chalcone and cinnamylideneacetophenone18Synthesis, crystal structure, structural and spectroscopic analysis of (2E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one6Anticancer activity, DFT calculation, ADMET study and molecular docking of synthetic Chalcone (2E)-1-(4-Aminophenyl)-3-(3,4,5-trimethoxyphenyl)-2- propen-1-one in breast cancer cell line (MCF-7)11Experimental and theoretical investigation of nonlinear optical properties in novel anthracene-based chalcone compounds9Synthesis, photophysical, electrochemical, and DFT studies of naphthyl chalcones for photovoltaic applications9Research progress on a near-infrared fluorescence probe composed of carbazole skeleton for biological imaging1Design, synthesis and in silico assessment of novel N-(4-((5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-yl) thio)-6-morpholino – 1,3,5 – triazin-2-yl) quinoline-8-amine as potential anticancer agents against MCF-7 breast carcinoma cell line1Growth, spectroscopic, topological and optical characterizations on novel nonlinear optical single crystal creatininium 4-aminobenzenesulfonate0Synthesis, quantum chemical calculations, molecular docking, dynamic simulations and ADME predictions of cyclopropylmethyl substituted indole-based hydrazones0

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  1. Hirshfeld Surface analysis, spectroscopic, biological studies and molecular docking of (4E)-4-((naphthalen-2-yl)methyleneamino)-1,2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one

    Journal of Molecular Structure · 2019-11-01

    Naser Eltaher Eltayeb, Fatih Şen, Jamal Lasri, Mostafa Aly Hussien, Sobhy Elsawy Elsilk, Bandar A. Babgi, Halil Gökçe, Yusuf Sert

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  2. Biological Role of Chalcones in Medicinal Chemistry

    IntechOpen eBooks · 2020-03-12

    Sunil U. Tekale, Samson Sitheni Mashele, Ofentse Jacob Pooe, Shivaji N. Thore, Pravin S. Kendrekar, Rajandra Pawar

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  3. Synthesis and antitumor activity of some nitrogen heterocycles bearing pyrimidine moiety

    Journal of Heterocyclic Chemistry · 2020-07-19

    Marwa H. Ahmed, Maher Abdel Aziz El-Hashash, Magda Ismail Marzouk, Abeer M. El‐Naggar

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  4. DFT of para methoxy dichlorochalcone isomers. Investigation of structure, conformation, FMO, charge, and NLO properties

    Chemical Data Collections · 2020-12-02

    Abdullah A. Yousif, Ghazwan Faisal Fadhil

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  5. Synthesis, spectral characterization and biological evaluations with DFT analysis on molecular geometry and NLO of 1,4,7,10-tetraazacyclotetradecane-11,14-dione

    Journal of the Indian Chemical Society · 2021-08-18

    J. P. Remiya, T. S. Sikha, B. Shyni, L. Anitha, C. Lakshmi, Elambalassery G. Jayasree

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  6. Synthesis and Structure Characterization of 1-(4-Bromophenyl)-3-(2-Chloro-6-Fluorophenyl) Prop-2-En-1-One Using Spectroscopic Techniques and Density Functional Theory

    International Journal for Research in Applied Science and Engineering Technology · 2021-11-29

    Virupakshi M. Bhumannavar

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  7. UV-A and UV-B banning highly soluble photocrosslinkable thermotropic liquid crystalline copolyesters with ether linkage in the backbone

    Materials Today Proceedings · 2022-01-01

    S. Jasmine, J. Sidharthan, D. Reuben Jonathan, Rajadurai Vijay Solomon, Cheriyan Ebenezer, D. Roopsingh

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  8. Design, synthesis, and SAR studies of novel 4-methoxyphenyl pyrazole and pyrimidine derivatives as potential dual tyrosine kinase inhibitors targeting both EGFR and VEGFR-2

    Bioorganic Chemistry · 2022-04-02

    Abeer M. El‐Naggar, A. M. A. Hassan, Eslam B. Elkaeed, Mohamed S. Alesawy, Ahmed Ali Al-Karmalawy

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  9. Structure Characterization, Spectroscopic investigation and Nonlinear Optical Study using Density Functional Theory of (E)-1-(4-Chlorophenyl)-3-(4-methylphenyl) prop-2-en-1-one

    Asian Journal of Research in Chemistry · 2022-04-09

    Virupakshi M. Bhumannavar, P. S. Patil, Neelamma Basayya Gummagol

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  10. Synthesis, crystal structure, ATR-FTIR, FT-Raman and UV spectra, structural and spectroscopic analysis of (3E)‐4‐[4‐(dimethylamine)phenyl]but‐3‐en‐2‐one

    Journal of Molecular Structure · 2022-05-04

    Mairton Cavalcante Romeu, Paulo Freire, Alejandro Pedro Ayala, Antônio César Honorato Barreto, Larissa Santos Oliveira, Paulo Nogueira Bandeira, Hélcio Silva dos Santos, Alexandre Magno Rodrigues Teixeira, Daniel M. L. Vasconcelos

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  11. Coordination metal effect on the nonlinear optical properties and biological activity of double selenates

    Journal of Molecular Structure · 2022-07-13

    Rumyana Yankova, Ivaylo Tankov, Dencho Mihov, Aneliya S. Kostadinova

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  12. Spectroscopic investigation and density functional theory prediction of first and second order hyperpolarizabilities of 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)‑prop-2-en-1-one

    Journal of Molecular Structure · 2022-07-26

    Pratibha Singh, Reena Reena, Amit Kumar, Archana Gupta, P. S. Patil

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  13. Nonlinear optical activity of piperazine-1,4-diium bis(sulfanilate) compound

    Computational and Theoretical Chemistry · 2022-09-28

    Adlin D. Steffy, D. Arul Dhas, Isaac Hubert Joe

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  14. Novel 4-thiophenyl-pyrazole, pyridine, and pyrimidine derivatives as potential antitumor candidates targeting both EGFR and VEGFR-2; design, synthesis, biological evaluations, and in silico studies

    RSC Advances · 2023-01-01

    Samia M. Al-Muntaser, Ahmed Ali Al-Karmalawy, Abeer M. El‐Naggar, Ali Kh. Khalil, Nour E. A. Abd El‐Sattar, Eslam M. Abbass

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  15. Effect of extended π-conjugation on photophysical characteristics of chalcone and cinnamylideneacetophenone

    Materials Science in Semiconductor Processing · 2023-04-19

    Van-Hoan Le, Vu Thi Kim Lien, Van Thong Pham, Quang Thinh Tran, Phan Thi Thuy, Chu Viet Ha, Vu Viet Doanh, Lê Tiến Hà, Cu Hong Hanh, Pham Ngoc Thao, Nhu-Quynh Luc

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  16. Synthesis, crystal structure, structural and spectroscopic analysis of (2E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

    Journal of Molecular Structure · 2023-08-11

    Mariana Alves Ribeiro, Iolanda Frota de Farias, Paulo Freire, Alejandro Pedro Ayala, Gustavo Antônio Ferreira de-Melo, Daniel M. L. Vasconcelos, Antônio César Honorato Barreto, Francisco Wagner Queiroz Almeida-Neto, Débora Hellen Almeida de-Brito, Paulo Nogueira Bandeira, Hélcio Silva-dos-Santos, Telma Leda Gomes de-Lemos, Alexandre Magno Rodrigues Teixeira

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  17. Anticancer activity, DFT calculation, ADMET study and molecular docking of synthetic Chalcone (2E)-1-(4-Aminophenyl)-3-(3,4,5-trimethoxyphenyl)-2- propen-1-one in breast cancer cell line (MCF-7)

    Journal of Molecular Structure · 2024-09-20

    Ankit S. Patel, Poonam Patel, Sangita S. Sharma

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  18. Experimental and theoretical investigation of nonlinear optical properties in novel anthracene-based chalcone compounds

    Journal of Molecular Structure · 2025-01-18

    Siti Noor Farhana Ab Rahman, Mohd Mustaqim Rosli, Saleh K. Alsaee, Dian Alwani Zainuri, Suhana Arshad, Mundzir Abdullah, Ibrahim Abdul Razak

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  19. Synthesis, photophysical, electrochemical, and DFT studies of naphthyl chalcones for photovoltaic applications

    Journal of Molecular Structure · 2025-04-28

    Muhammad Naeem Khan, Kainat Ahmed, Leena Siddiqui, Humera Baig, Jordan Kahfi, Abdul-Hamid M. Emwas, Mariusz Jaremko, Rahman Shah Zaib Saleem

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  20. Research progress on a near-infrared fluorescence probe composed of carbazole skeleton for biological imaging

    Journal of Molecular Structure · 2025-10-01

    Jianqiang Qian, Yaqin Gu, Zihao Wang, Mingshi Pan, Dingding Li, Jinfeng Ding

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  21. Design, synthesis and in silico assessment of novel N-(4-((5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-yl) thio)-6-morpholino – 1,3,5 – triazin-2-yl) quinoline-8-amine as potential anticancer agents against MCF-7 breast carcinoma cell line

    Journal of the Indian Chemical Society · 2025-11-27

    Poonam Patel, Ankit R. Patel, Sangita Sharma

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  22. Growth, spectroscopic, topological and optical characterizations on novel nonlinear optical single crystal creatininium 4-aminobenzenesulfonate

    Journal of Materials Science Materials in Electronics · 2026-06-01

    Adlin D. Steffy, D. Arul Dhas, Isaac Hubert Joe, Bakthavatchallu Gunasekaran, S. Sindhusha, G. Vinitha

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  23. Synthesis, quantum chemical calculations, molecular docking, dynamic simulations and ADME predictions of cyclopropylmethyl substituted indole-based hydrazones

    Discover Chemistry. · 2026-07-04

    Yashraj M. Kapadiya, Shyam N. Sadhu, Ankit S. Patel, Urvi A. Prajapati, Yash M. Khuman, Jayesh J. Maru

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