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N-(4-(4-Klorofenil)oksazol-2-il)-4-fenil-1H-pirazol-3-karboksamid Molekülünün DFT Yöntemiyle Teorik İncelenmesi ve SARS-CoV-2 Ana Proteazlarına Karşı Moleküler Doking Değerlendirilmesi

Theoretical Investigation of the N-(4-(4-chlorophenyl)oxazol-2-yl)-4-phenyl-1H-pyrazole-3-carboxamide Molecule by DFT Method and Molecular Docking Evaluation Against SARS-CoV-2 Main Proteases

Barış Kartal(ADIYAMAN ÜNİVERSİTESİ)0000-0002-7227-4647
Kenan Gören0000-0001-5068-1762
Mehmet Bağlan0000-0002-7089-7111
Ümit Yıldıko(KAFKAS ÜNİVERSİTESİ)0000-0001-8627-9038
Sayfa
262–279
Yayın Tarihi
2026-08-25
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Bu bulgular, molekülün güçlü bağlanma afinitesi gösterdiğini ve COVID-19’a karşı potansiyel bir inhibitör olabileceğini göstermektedir.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Bu çalışmada, potansiyel biyolojik aktiviteye sahip bir benzoksazol türevi olan N-(4-(4-klorofenil)oksazol-2-il)-4-fenil-1H-pirazol-3-karboksamid (NOPC) molekülü teorik ve hesaplamalı yöntemlerle detaylı olarak incelenmiştir.
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Temel Bulgular & Veri:Molekülün yapısal ve elektronik özellikleri, Yoğunluk Fonksiyonel Teorisi (DFT) kapsamında B3LYP ve PBEPBE metotları ile 6-31G(d,p) temel seti kullanılarak analiz edilmiştir.
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Sonuç & Katkı:Bu bulgular, molekülün güçlü bağlanma afinitesi gösterdiğini ve COVID-19’a karşı potansiyel bir inhibitör olabileceğini göstermektedir.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:DFT · Moleküler Doking · ADME

Özet

Bu çalışmada, potansiyel biyolojik aktiviteye sahip bir benzoksazol türevi olan N-(4-(4-klorofenil)oksazol-2-il)-4-fenil-1H-pirazol-3-karboksamid (NOPC) molekülü teorik ve hesaplamalı yöntemlerle detaylı olarak incelenmiştir. Molekülün yapısal ve elektronik özellikleri, Yoğunluk Fonksiyonel Teorisi (DFT) kapsamında B3LYP ve PBEPBE metotları ile 6-31G(d,p) temel seti kullanılarak analiz edilmiştir. Bu kapsamda optimize geometri, HOMO-LUMO enerji seviyeleri, NBO analizi, Mulliken yük dağılımı, NLO özellikleri ve MEPS yüzeyi değerlendirilmiştir. Ayrıca, NOPC molekülünün SARS-CoV-2 virüsünün ana proteazları olan 6W75 ve 7BV2 ile etkileşimi moleküler doking yöntemiyle araştırılmış, sırasıyla -7,70 ve -8,40 kcal/mol bağlanma enerjileri elde edilmiştir. Bu bulgular, molekülün güçlü bağlanma afinitesi gösterdiğini ve COVID-19’a karşı potansiyel bir inhibitör olabileceğini göstermektedir. Son olarak, ADMETlab 2.0 ile yapılan ADME analizleri, NOPC’nin Lipinski kurallarına uygun olduğunu ve yüksek oral biyoyararlanım potansiyeline sahip olduğunu ortaya koymuştur. Elde edilen veriler, NOPC molekülünün ilaç tasarımı açısından umut vadeden bir aday olduğunu göstermektedir.

Abstract

In this study, N-(4-(4-chlorophenyl)oxazol-2-yl)-4-phenyl-1H-pyrazole-3-carboxamide (NOPC), a benzoxazole derivative with potential biological activity, was investigated in detail by theoretical and computational methods. The structural and electronic properties of the molecule were analyzed using the 6-31G(d,p) basis set with B3LYP and PBEPBE methods within the scope of Density Functional Theory (DFT). In this context, optimized geometry, HOMO-LUMO energy levels, NBO analysis, Mulliken charge distribution, NLO properties and MEPS surface were evaluated. In addition, the interaction of the NOPC molecule with 6W75 and 7BV2, the main proteases of the SARS-CoV-2 virus, was investigated by molecular docking method, and binding energies of -7.70 and -8.40 kcal/mol were obtained, respectively. These findings indicate that the molecule exhibits strong binding affinity and may be a potential inhibitor against COVID-19. Finally, ADME analyses performed with ADMETlab 2.0 revealed that NOPC complies with Lipinski rules and has high oral bioavailability potential. The obtained data indicate that NOPC molecule is a promising candidate for drug design.

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Bu Makaleye Atıf Yap

Kartal, B., Gören, K., Bağlan, M., Yıldıko, Ü. (2026). N-(4-(4-Klorofenil)oksazol-2-il)-4-fenil-1H-pirazol-3-karboksamid Molekülünün DFT Yöntemiyle Teorik İncelenmesi ve SARS-CoV-2 Ana Proteazlarına Karşı Moleküler Doking Değerlendirilmesi. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 30 Sayı: 2, 262–279. https://doi.org/10.19113/sdufenbed.1719916

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Kaynakça (61)

  1. Oliveira, B. G., Araújo, R. C. M. U., Carvalho, A. B., Ramos, M. N. 2009. The molecular properties of heterocyclic and homocyclic hydrogen-bonded complexes evaluated by DFT calculations and AIM densities. Journal of Molecular Modeling, 15(2), 123-131.
  2. Qadr, H. M., Mamand, D. M. 2021. Molecular Structure and Density Functional Theory Investigation Corrosion Inhibitors of Some Oxadiazoles. Journal of Bio- and Tribo-Corrosion, 7(4), 140.
  3. Azeem, M., Hanif, M., Mahmood, K., Ameer, N., Chughtai, F. R. S., Abid, U. 2023. An insight into anticancer, antioxidant, antimicrobial, antidiabetic and anti-inflammatory effects of quercetin: a review. Polymer Bulletin, 80(1), 241-262.
  4. Davidova, S., Galabov, A. S., Satchanska, G. 2024. Antibacterial, Antifungal, Antiviral Activity, and Mechanisms of Action of Plant Polyphenols. Microorganisms, 12(12), 2502.
  5. Kakkar, S., Tahlan, S., Lim, S. M., Ramasamy, K., Mani, V., Shah, S. A. A., Narasimhan, B. 2018. Benzoxazole derivatives: design, synthesis and biological evaluation. Chemistry Central Journal, 12(1), 92.
  6. Sheena Mary, Y., Shyma Mary, Y., Temiz-Arpaci, O., Yadav, R., Celik, I. 2021. DFT, docking, MD simulation, and vibrational spectra with SERS analysis of a benzoxazole derivative: an anti-cancerous drug. Chemical Papers, 75(8), 4269-4284.
  7. Erol, M., Çelik, İ., Uzunhisarcıklı, E., İnce, U. 2022. Virtual Screening And Molecular Docking Analysis On Three Sars-Cov-2 Drug Targets By Multiple Computational Approach. Journal of Faculty of Pharmacy of Ankara University, 46(2), 376-392.
  8. Salzberger, B., Buder, F., Lampl, B., Ehrenstein, B., Hitzenbichler, F., Holzmann, T., Schmidt, B., Hanses, F. 2021. Epidemiology of SARS-CoV-2. Infection, 49(2), 233-239.
  9. Nuha, D., Evren, A. E., Çiyanci, Z. Ş., Temel, H. E., Akalin Çiftçi, G., Yurttaş, L. 2022. Synthesis, density functional theory calculation, molecular docking studies, and evaluation of novel 5-nitrothiophene derivatives for anticancer activity. Archiv der Pharmazie, 355(9), 2200105.
  10. Al-Wahaibi, L. H., Mostafa, A., Mostafa, Y. A., Abou-Ghadir, O. F., Abdelazeem, A. H., Gouda, A. M., Kutkat, O., Abo Shama, N. M., Shehata, M., Gomaa, H. A. M., Abdelrahman, M. H., Mohamed, F. A. M., Gu, X., Ali, M. A., Trembleau, L., Youssif, B. G. M. 2021. Discovery of novel oxazole-based macrocycles as anti-coronaviral agents targeting SARS-CoV-2 main protease. Bioorg Chem, 116(105363.
  11. Morsy, A. R., Mahmoud, S. H., Abou Shama, N. M., Arafa, W., Yousef, G. A., Khalil, A. A., Ramadan, S. K. 2024. Antiviral activity of pyrazole derivatives bearing a hydroxyquinoline scaffold against SARS-CoV-2, HCoV-229E, MERS-CoV, and IBV propagation. RSC advances, 14(38), 27935-27947.
  12. Nazir, M. S., Ahmad, M., Aslam, S., Rafiq, A., Al-Hussain, S. A., Zaki, M. E. A. 2024. A Comprehensive Update of Anti-COVID-19 Activity of Heterocyclic Compounds. Drug Des Devel Ther, 18(1547-1571.
  13. M.J. Frisch, G. W. T., H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09. 2009.
  14. Burley, S. K., Berman, H. M., Bhikadiya, C., Bi, C., Chen, L., Di Costanzo, L., Christie, C., Dalenberg, K., Duarte, J. M., Dutta, S. 2019. RCSB Protein Data Bank: biological macromolecular structures enabling research and education in fundamental biology, biomedicine, biotechnology and energy. Nucleic acids research, 47(D1), D464-D474.
  15. Release, S., 1: Maestro, Schrodinger, LLC, New York. 2019.
  16. ULC, C. C. G., Molecular Operating Environment (MOE). 2019, Chemical Computing Group ULC: Montreal, QC, Canada.
  17. BIOVIA, D. S., Discovery Studio Visualizer, in Dassault Systèmes, C. San Diego, USA, Editor. 2016.
  18. Gören, K., Bağlan, M., Yıldıko, Ü. 2025. Analysis By Dft, Adme And Docking Studies Of N'-(4-Hydroxy-3-Methoxybenzylidene)Naphtho[2,3-B]Furan-2-Carbohydrazide. Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler, 13(1), 7-23.
  19. Tahiroğlu, V., Gören, K., Yıldıko, Ü., Bağlan, M. 2024. IInvestigation, Structural Characterization and Evaluation of the Biological Potency by Molecular Docking of Amoxicillin Analogue of a Schiff Base Molecule. International Journal of Chemistry and Technology, 8(2), 190-199.
  20. Gören, K., Bağlan, M., Tahiroğlu, V., Yıldıko, Ü. 2024. Theoretical Calculations and Molecular Docking Analysis of 4-(2-(4-Bromophenyl)Hydrazineylidene)-3,5-Diphenyl-4H-Pyrazole Molecule. Journal of Advanced Research in Natural and Applied Sciences, 10(4), 786-802.
  21. Gören, K., Bağlan, M., Yıldıko, Ü. 2024. Antimicrobial, and Antitubercular Evaluation with ADME and Molecular Docking Studies and DFT Calculatıons of (Z)-3-((1-(5-amino-1,3,4-thiadiazol-2-yl)-2-Phenylethyl)imino)-5-nitroindolin-2-one Schiff Base. Karadeniz Fen Bilimleri Dergisi, 14(4), 1694-1708.
  22. Zreigh, M. M., Adams, H., Jackson, R. F. W., Robertson, C. C. 2019. The first crystal structure of the pyrrolo-[1,2-c]oxazole ring system. Acta Crystallogr E Crystallogr Commun, 75(Pt 9), 1336-1338.
  23. Bahjou, Y., Draoui, Y., Radi, S., Robeyns, K., Li, W., Miras, H. N., Ferbinteanu, M., Rotaru, A., Bittner, H., Jakupec, M. A. 2026. Coordination Complexes and Polymers of Novel Hybrid Tetrazole‐Triazole‐Pyrazole Ligands: Synthesis, Structural Characterization, and Biological Evaluation. Chemistry–A European Journal, e02238.
  24. Gören, K., Bağlan, M., Yıldıko, Ü. 2024. Melanoma Cancer Evaluation with ADME and Molecular Docking Analysis, DFT Calculations of (E)-methyl 3-(1-(4-methoxybenzyl)-2,3-dioxoindolin-5-yl)-acrylate Molecule. Journal of the Institute of Science and Technology, 14(3), 1186-1199.
  25. Tahiroğlu, V., Gören, K., Çimen, E., Yıldıko, Ü. 2024. Moleculer Docking and Theoretical Analysis of the (E)-5-((Z)-4-methylbenzylidene)-2-(((E)-4-methylbenzylidene)hydrazineylidene)-3-phenylthiazolidin-4-one Molecule. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi, 13(3), 659-672.
  26. Hussein, H. A. 2023. A DFT study of structural-stability, Mulliken charges, MEP, FMO, and NLO properties of trans alkenyl substituted chalcones conformers: theoretical study. Structural Chemistry, 34(6), 2201-2223.
  27. Shalaby, M. A., BinSabt, M. H., Rizk, S. A., Fahim, A. M. 2024. Novel pyrazole and imidazolone compounds: synthesis, X-ray crystal structure with theoretical investigation of new pyrazole and imidazolone compounds anticipated insecticide’s activities against targeting Plodia interpunctella and nilaparvata lugens. RSC advances, 14(15), 10464-10480.
  28. Hossan, A., Aljohani, M., Alrefaei, A. F., Althumayri, K., Bayazeed, A., Saad, F. A., Abumelha, H. M., El-Metwaly, N. M. 2023. Synthesis of functionalized aminopyrazole and pyrazolopyrimidine derivatives: Molecular modeling and docking as anticancer agents. Arabian Journal of Chemistry, 16(4), 104645.
  29. Gören, K., Yıldıko, Ü. 2024. Aldose Reductase Evaluation against Diabetic Complications Using ADME and Molecular Docking Studies and DFT Calculations of Spiroindoline Derivative Molecule. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 28(2), 281-292.
  30. Tahiroğlu, V., Gören, K., Bağlan, M., Yıldıko, Ü. 2024. Molecular Docking and DFT Analysis of Thiazolidinone-Bis Schiff Base for anti-Cancer and anti-Urease Activity. Journal of the Institute of Science and Technology, 14(2), 822-834.
  31. Bağlan, M., Gören, K., Yıldıko, Ü. 2023. HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule. International Journal of Chemistry and Technology, 7(1), 38-47.
  32. Jayaprakash, A., Arjunan, V., Jose, S. P., Mohan, S. 2011. Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on crotonaldehyde by ab initio and DFT methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 83(1), 411-419.
  33. Saracoglu, M., Kokbudak, Z., Cimen, Z., Kandemirli, F. 2019. Synthesis and DFT Quantum Chemical Calculations of Novel Pyrazolo [1, 5-c] pyrimidin-7 (1H)-one Derivatives. Journal of the Chemical Society of Pakistan, 41(3),
  34. Sivakumar, C., Revathi, B., Balachandran, V., Narayana, B., Salian, V. V., Shanmugapriya, N., Vanasundari, K. 2021. Molecular structure, spectroscopic, quantum chemical, topological, molecular docking and antimicrobial activity of 3-(4-Chlorophenyl)-5-[4-propan-2-yl) phenyl-4, 5-dihydro-1H-pyrazol-1-yl] (pyridin-4-yl) methanone. Journal of Molecular Structure, 1224(129286.
  35. Bhagwat, S. K., Pawar, T. J., Kulkarni, S. A., Patil, A. A., More, R. A., Jimenez-Halla, J. O. C., Alvarado-Salazar, J. A., Olivares-Romero, J. L., Muteeb, G., Delgado-Alvarado, E. 2024. Synthesis, characterization, biological activities, and computational studies of pyrazolyl–thiazole derivatives of thiophene. RSC advances, 14(52), 39004-39016.
  36. Bağlan, M., Gören, K., Yıldıko, Ü. 2023. DFT Computations and Molecular Docking Studies of 3-(6-(3-aminophenyl)thiazolo[1,2,4]triazol-2-yl)-2H-chromen-2-one(ATTC) Molecule. Hittite Journal of Science and Engineering, 10(1), 11-19.
  37. Bağlan, M., Gören, K., Çakmak, İ. 2022. Theoretical Investigation of 1H and 13C NMR Spectra of Diethanol Amine Dithiocarbamate RAFT Agent. Journal of the Institute of Science and Technology, 12(3), 1677-1689.
  38. Ramazani, A., Sheikhi, M., Hanifehpour, Y., Asiabi, P. A., Joo, S. W. 2018. Molecular Structure, Electronic Properties, Homo–Lumo, MEP and NBO Analysis of (N-Isocyanimino) Triphenylphosphorane (Ph3PNNC): DFT Calculations. Journal of Structural Chemistry, 59(3), 529-540.
  39. Celik, S. 2023. DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine. Journal of Molecular Structure, 1277(134895.
  40. Khowdiary, M. M., Khan, S., Iqbal, T., Rehman, W., Hayat, A., Hussain, R., Shaaer, N. A. L., Kashtoh, H. 2025. Anti-Leukemic Profiling of Oxazole-Linked Oxadiazole Derivatives: A Computational and Kinetic Approach. Pharmaceuticals, 18(5), 625.
  41. Abdo, M. A., Badawy, S. A., Fadda, A. A., Elmorsy, M. R. 2025. Design, synthesis, structural characterization, and antioxidant potential of novel triazole- and oxadiazole-based hydrazide-hydrazone derivatives: spectroscopic, DFT, and molecular docking studies. BMC Chemistry, 20(1), 19.
  42. Bağlan, M., Yıldıko, Ü., Gören, K. 2022. Computational Investigation of 5.5'',7''-trihydroxy-3,7-dimethoxy-4'-4'''-O-biflavone from Flavonoids Using DFT Calculations and Molecular Docking. Adıyaman University Journal of Science, 12(2), 283-298.
  43. Bağlan, M., Yıldıko, Ü., Gören, K. 2023. DFT Calculations And Molecular Docking Study In 6-(2”-Pyrrolidinone-5”-Yl)-(-) Epicatechin Molecule From Flavonoids. Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler, 11(1), 43-55.
  44. Tang, G., Zhao, J., Jiang, Z., Kou, S., Ju, X., Wei, C. 2012. DFT and ab initio study on non-linear optical (NLO) properties of some organic complexes with different conjugate linker and substituent groups. Optics and Spectroscopy, 113(3), 240-258.
  45. Tedjeuguim, C. T., Tasheh, S. N., Alongamo, C. I. L., Ghogomu, J. N. 2022. A DFT and TD-DFT study of charge transport and non-linear optical properties of N-(4- methoxybenzylidene)isonicotinohydrazone, 2,2’-bipyridine and their Fe2+, Ni2+, Cu2+, Pd2+ and Pt2+ complexes. Journal of Chemical Sciences, 134(3), 70.
  46. Irfan, M., Khan, H. A., Bibi, S., Wu, G., Ali, A., Khan, S. G., Alhokbany, N., Rasool, F., Chen, K. 2024. Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach. Scientific Reports, 14(1), 2732.
  47. Waddar, B., Gandi, S., Parne, S. R., Chari, V. R., Prasanth, G. R. 2024. Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study. J Mol Model, 30(5), 118.
  48. Halim, S. A., El-Meligy, A. B., El-Nahas, A. M., El-Demerdash, S. H. 2024. DFT study, and natural bond orbital (NBO) population analysis of 2-(2-Hydroxyphenyl)-1-azaazulene tautomers and their mercapto analouges. Scientific Reports, 14(1), 219.
  49. Paul, B. K., Guchhait, N. 2011. Density functional theory (DFT) and natural bond orbital (NBO) investigation of intramolecular hydrogen bond interaction and excited-state intramolecular proton transfer (ESIPT) reaction in a five-membered hydrogen-bonding system 2-(1H-pyrazol-5-yl)pyridine: On the possibility of solvent (water)-assisted ESPT. Computational and Theoretical Chemistry, 972(1), 1-13.
  50. Awad, M. K., Halim, W. S. A., Atlam, F. M., Fawzy, M. M. 2025. A multiscale computational investigation for protection of carbon steel surface by pyrazolo-pyrimidine derivatives. Scientific Reports, 15(1), 32576.
  51. Demir, S., Tinmaz, F., Dege, N., Ilhan, I. O. 2016. Vibrational spectroscopic studies, NMR, HOMO–LUMO, NLO and NBO analysis of 1-(2-nitrobenzoyl)-3, 5-diphenyl-4, 5-dihydro-1H-pyrazole with use X-ray diffractions and DFT calculations. Journal of Molecular Structure, 1108(637-648.
  52. Halim, S. A., Khalil, A. K. 2017. TD-DFT calculations, NBO analysis and electronic absorption spectra of some thiazolo[3,2-a]pyridine derivatives. Journal of Molecular Structure, 1147(651-667.
  53. Arı, H., Büyükmumcu, Z., Özpozan, T., İlhan, İ. Ö., Bahadır, Ö. 2013. Vibrational and theoretical analysis of pentyl-4-benzoyl-1-[2, 4-dinitrophenyl]-5-phenyl-1H-pyrazole-3-carboxylate. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 110(193-204.
  54. Erkan, S., Karakaş, D. 2019. DFT investigation and molecular docking studies on dinuclear metal carbonyls containing pyridyl ligands with alkyne unit. Chemical Papers, 73(10), 2387-2398.
  55. Shah, A., Parmar, G., Shah, U., Perumal, S. 2023. Virtual Screening, Molecular Docking Studies and DFT Calculations of Novel Anticancer Flavonoids as Potential VEGFR-2 Inhibitors. Chemistry Africa, 6(4), 1847-1861.
  56. Karthick, R., Velraj, G., Pachamuthu, M. P., Karthikeyan, S. 2021. Synthesis, spectroscopic, DFT, and molecular docking studies on 1,4-dihydropyridine derivative compounds: a combined experimental and theoretical study. Journal of Molecular Modeling, 28(1), 5.
  57. Yele, V., Sigalapalli, D. K., Jupudi, S., Mohammed, A. A. 2021. DFT calculation, molecular docking, and molecular dynamics simulation study on substituted phenylacetamide and benzohydrazide derivatives. Journal of Molecular Modeling, 27(12), 359.
  58. Akhtar, M. N., AlDamen, M. A., Zierkiewicz, W., Michalczyk, M., Khalid, M., Idrisi, M., Shahid, M. 2020. Synthesis, crystal structure, DFT calculations, molecular docking study and Hirshfeld surface analysis of alkoxido-bridged dinuclear iron(III) complex. Research on Chemical Intermediates, 46(9), 4155-4171.
  59. Studio, B. D. 2016. Dassault Systèmes Biovia Corporation. San Diego, USA,
  60. Aycan, T., Öztürk, S., Demircioğlu, Z., Ersanlı, C. C. 2023. Quantum Mechanical Calculations, Hirshfeld Surface Analysis, Molecular Docking, ADME and Toxicology Studies of the Ethyl 4-chloro-2-[(4-nitrophenyl)hydrazono]-3-oxobutrate Compound. International Scientific and Vocational Studies Journal, 7(2), 109-121.
  61. Akocak, S. 2025. Innovative Design, Synthesis, and In Silico Evaluation of Bis-Ureido Substituted Antipyrine Derivatives: Molecular Modeling and ADME Insights. Journal of the Institute of Science and Technology, 15(1), 264-278.