Through multicomponent methods including 2-chloroquinoline-3-carbaldehyde,(1- methylpiperidin-4-yl) methanamine and thioglycolic acid, the work focuses on creating and assessing the antibacterial characteristics of a new 4-thiazolidinone heterocyclic. Spectral testing was used to validate the molecules' structures. All the compounds were screened for their antibacterial and antifungal activity using Agar-well diffusion; compared to the reference drugs such as Ampicillin, Ciprofloxacin, and Griseofulvin, the examined compounds demonstrated moderate to good efficacy, with inhibition zone values ranging from 7 to 24 mm. Compound 3n was the most potent antibacterial agent among the series, with a 23 mm to 24 mm inhibition zone against gram-negative bacteria (Escherichia coli and Bacillus cereus). Compound 3h had the highest potency as an antifungal activity with an inhibition zone of 19 mm against Rhizopus nigricans. Compounds synthesized were also subjected to molecular docking studies, showing substantial results against the intended macromolecule.

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1. Zhang, L. X., Zhang, J., Chen, X. X., Lei, X. X., Nan, X. Y., Chen, D. Y., & Zhang, Z. Y. (2002). Synthesis and biological activity of 3-(2-furanyl)-6-aryl-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazoles. Molecules, 7(8), 681–689.

2. Solomon, V. R., Haq, W., Srivastava, K., Puri, S. K., & Katti, S. B. (2007). Synthesis and antimalarial activity of side chain modified 4-aminoquinoline derivatives. Journal of Medicinal Chemistry, 50, 394–423.

3. Kaur, H., Kumar, S., Vishwakarma, P., Sharma, M., Saxena, K. K., & Kumar, A. (2010). Synthesis and antipsychotic and anticonvulsant activity of some new substituted oxa/thiadiazolylazetidinonyl/thiazolidinonylcarbazoles. European Journal of Medicinal Chemistry, 45, 2777–2783.

4. Cesur, Z., Guner, H., & Otuk, G. (1994). Synthesis and antimycobacterial activity of new imidazo[2,1-b]thiazole derivatives. European Journal of Medicinal Chemistry, 29(12), 981–983.

5. Kern, J. M., & Sauvage, J. P. (1987). Photoassisted C–C coupling via electron transfer to benzylic halides by a bis(di-imine) copper(I) complex. Journal of the Chemical Society, Chemical Communications, 8, 546–548.

6. Fu, L., Lin, W., Hu, M. H., Liu, X. C., Huang, Z. B., & Shi, D. Q. (2014). Efficient synthesis of novel functionalized pyrazolo-pyranoquinoline and tetrahydrodibenzo[1,8]naphthyridinone derivatives. ACS Combinatorial Science, 16, 238–243.

7. Sharma, D., Bansal, K. K., Sharma, A., Pathak, M., & Sharma, P. C. (2019). A brief literature and review of patents on thiazole-related derivatives. Current Bioactive Compounds, 15, 304–315.

8. Muhammad, Z. A., Masaret, G. S., Amin, M. M., Abdallah, M. A., & Farghaly, T. A. (2017). Anti-inflammatory, analgesic and anti-ulcerogenic activities of novel bis-thiadiazoles, bis-thiazoles and bis-formazanes. Medicinal Chemistry, 13, 226–238.

9. Hosseinzadeh, N., Seraj, S., Bakhshi-Dezffoli, M. E., Hasani, M., Khoshneviszadeh, M., Fallah-Bonekohal, S., Abdollahi, M., Foroumadi, A., & Shafiee, A. (2013). Synthesis and antidiabetic evaluation of benzenesulfonamide derivatives. Iranian Journal of Pharmaceutical Research, 12, 325–330.

10. Morigi, R., Locatelli, A., Leoni, A., & Rambaldi, M. (2015). Recent patents on thiazole derivatives endowed with antitumor activity. Recent Patents on Anticancer Drug Discovery, 10, 280–297.

11. Pucci, M. J., Bronson, J. J., Barrett, J. F., DenBleyker, K. L., Discotto, L. F., Fung-Tomc, J. C., & Ueda, Y. (2004). Antimicrobial evaluation of nocathiacins, a thiazole peptide class of antibiotics. Antimicrobial Agents and Chemotherapy, 48, 3697–3701.

12. Liaras, K., Fesatidou, M., & Geronikaki, A. (2018). Thiazoles and thiazolidinones as COX/LOX inhibitors. Molecules, 23, 685.

13. Pattan, S. R., Kekare, P., Patil, A., Nikalje, A., & Kittur, B. S. (2009). Studies on the synthesis of novel 2,4-thiazolidinedione derivatives with antidiabetic activity. Iranian Journal of Pharmaceutical Sciences, 5, 225–230.

14. Suryawanshi, R., Jadhav, S., Makwana, N., Desai, D., Chaturbhuj, D., Sonawani, A., Idicula-Thomas, S., Murugesan, V., Katti, S. B., Tripathy, S., Paranjape, R., & Kulkarni, S. (2017). Evaluation of 4-thiazolidinone derivatives as potential reverse transcriptase inhibitors against HIV-1 drug-resistant strains. Bioorganic Chemistry, 71, 211–218.

15. Kesicki, E. A., Bailey, M. A., Ovechkina, Y., Early, J. V., Alling, T., Bowman, J., Zuniga, E. S., Dalai, S., Kumar, N., Masquelin, T., Hipskind, P. A., Odingo, J. O., & Parish, T. (2016). Synthesis and evaluation of 2-aminothiazoles as anti-tubercular agents. PLoS One, 11, e0155209.

16. Marques, H. G., Kunzler, A., Bareno, V. D. O., Drawanz, B. B., Mastelloto, H. G., Leite, F. R. M., Nascimento, G. G., Nascente, P. S., Siqueira, G. M., & Cunico, W. (2014). Antifungal activity of 3-(heteroaryl-2-ylmethyl) thiazolidinone derivatives. Medicinal Chemistry, 10, 355–360.

17. Gupta, A., Singh, R., Sonar, P. K., & Saraf, S. K. (2016). Novel 4-thiazolidinone derivatives as anti-infective agents: synthesis, characterization, and antimicrobial evaluation. Biochemistry Research International, 2016, 8086762.

18. Andres, C. J., Bronson, J. J., D’Andrea, S. V., Deshpande, M. S., Falk, P. J., Grant-Young, K. A., Harte, W. E., Ho, H.-T., Misco, P. F., Robertson, J. G., Stock, D., Sun, Y., & Walsh, A. W. (2000). 4-Thiazolidinones: Novel inhibitors of the bacterial enzyme MurB. Bioorganic & Medicinal Chemistry Letters, 10, 715–717.
      Gjorgjieva, M., Tomasic, T., Barancokova, M., Katsamakas, S., Ilas, J., Tammela, P., Masic, L. P., & Kikelj, D. (2016). Discovery of benzothiazole scaffold-based DNA gyrase B inhibitors. Journal of Medicinal Chemistry, 59(19), 8941–8954.

19. El-Shershaby, M. H., El-Gamal, K. M., Bayoumi, A. H., El-Adl, K., Ahmed, H. E. A., & Abulkhair, H. S. (2020). Synthesis, antimicrobial evaluation, DNA gyrase inhibition, and in silico pharmacokinetic studies of novel quinoline derivatives. Archiv der Pharmazie, 354(2), 2000277.

20. Liu, Z., Liu, M., Cao, Z., Qiu, P., & Song, G. (2014). Bacterial type IIA topoisomerases. Current Topics in Medicinal Chemistry, 14(1), 130–151.

21. Girase, R., Ahmad, I., & Patel, H. (2023). Bioisosteric modification of linezolid identifies potential M. tuberculosis protein synthesis inhibitors to overcome myelosuppression and serotonergic toxicity. Journal of Biomolecular Structure and Dynamics, 1–16.

22. Alharthy, K. M., Althurwi, H. N., Albaqami, F. F., Altharawi, A., Alzarea, S. I., Al-Abbasi, F. A., Nadeem, M. S., & Kazmi, I. (2023). Isoflavonoid and furanochromone natural products as potential DNA gyrase inhibitors: computational, spectral, and antimycobacterial studies. ACS Omega.

23. Sayed, H. M., Ramadan, M. A., Salem, H. H., Ahmad, I., Patel, H., & Fayed, M. A. (2023). Phytochemical investigation and in silico/in vivo analgesic and anti-inflammatory assessment of Cassia occidentalis L. Steroids, 109245.

24. Khan, M., Khan, S., Alshammary, F. L., Zaidi, S., Singh, V., Ahmad, I., Patel, H., & Haque, S. (2023). In silico analysis to identify potential antitubercular molecules in Morus alba through virtual screening and molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics, 1–8.

25. Kumar, S., & Choudhary, M. (2015). Application of fragment-based drug discovery against DNA gyrase B. ChemPlusChem, 80(8), 1250–1254.

26. Yang, P., Lin, H., Fei, T., & Liu, F. (2017). Recent advances in the chemistry of 2-chloroquinoline-3-carbaldehyde and related analogs. Journal of Heterocyclic Chemistry, 54, 517–523.

27. Collins, C. H., & Lyne, P. M. (1970). Microbial Methods. University Park Press, Baltimore.

28. Atlad, R. M. (1987). Principles of Microbiology, 10, 356.

29. Singh, J., & Majmundar, V. L. (2001). Journal of Mycology and Plant Pathology, 31, 346.

30. Bisacchi, G. S., & Manchester, J. I. (2015). A new-class antibacterial almost: Lessons from 50 years of effort toward ATPase inhibitors of DNA gyrase and topoisomerase IV. ACS Infectious Diseases, 1(1), 4–11.

31. Abdullahi, M., Uzairu, A., Shallangwa, G. A., Mamza, P. A., Ibrahim, M. T., Ahmad, I., & Patel, H. (2023). Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of thiazolinones targeting influenza neuraminidase. Journal of Biomolecular Structure and Dynamics, 1–15.

32. Noumi, E., Ahmad, I., Adnan, M., Merghni, A., Patel, H., Haddaji, N., Bouali, N., Ghannay, S., Aouadi, K., Kadri, A., Polito, F., Snoussi, M., & De Feo, V. (2023). GC/MS profiling, antibacterial, anti-quorum sensing, and antibiofilm properties of Anethum graveolens L. essential oil: molecular docking and ADME profiling. Plants, 12(10), 1997.

33. Bouali, N., Ahmad, I., Patel, H., Alhejaili, E. B., Hamadou, W. S., Badraoui, R., Lajmi, R. H., Alreshidi, M., Siddiqui, A. J., Adnan, M., & Abdulhakeem, M. A. (2023). GC–MS screening of the phytochemical composition of Ziziphus honey: ADME properties and antimicrobial study. Journal of Biomolecular Structure and Dynamics, 1–13.

34. Zala, A. R., Kumar, D., Razakhan, U., Rajani, D. P., Ahmad, I., Patel, H., & Kumari, P. (2023). Molecular modeling and biological investigation of novel s-triazine linked benzothiazole and coumarin hybrids as antimicrobial and antimycobacterial agents. Journal of Biomolecular Structure and Dynamics, 1–12.

35. Owen, A. E., Chima, C. M., Ahmad, I., Emori, W., Agwamba, E. C., Cheng, C. R., Benjamin, I., Patel, H., Ahuekwe, E. F., Ojong, M. A., & Ubah, C. B. (2023). Antibacterial potential of trihydroxycyclohexa-2,4-diene-1-carboxylic acid: insight from DFT, molecular docking, and molecular dynamics simulation. Polycyclic Aromatic Compounds, 1–24.

36. Rad, A. S. (2023). Investigation of new 1,2,3-triazolyl-quinolinyl-propan-2-ol derivatives as potential antimicrobial agents: in vitro and in silico approach. Journal of Biomolecular Structure and Dynamics, 1–17.

37. Elsaman, T., Ahmad, I., Eltayib, E. M., Suliman, M., Yusuf, O., Saeed, M., Patel, H., & Mohamed, M. A. (2023). Flavonostilbenes natural hybrids from Rhamnoneuron balansae as potential antitumors targeting ALDH1A1: molecular docking, ADMET, MM-GBSA calculations, and molecular dynamics studies. Journal of Biomolecular Structure and Dynamics, 1–18.

38. Ayipo, Y. O., Ahmad, I., Chong, C. F., Zainurin, N. A., Najib, S. Y., Patel, H., & Mordi, M. N. (2023). Carbazole derivatives as promising inhibitors of the human serotonin transporter: computational pharmacology insights. Journal of Biomolecular Structure and Dynamics, 1–22.

39. Tabti, K., Ahmad, I., Zafar, I., Sbai, A., Maghat, H., Bouachrine, M., & Lakhlifi, T. (2023). Profiling structural determinants of pyrrolidine derivatives as gelatinase (MMP-2 and MMP-9) inhibitors using in silico approaches. Computational Biology and Chemistry, 107855.

40. Al-Shuaeeb, R. A. A., Abd El-Mageed, H. R., Ahmed, S., Mohamed, H. S., Hamza, Z. S., Rafi, M. O., Ahmad, I., & Patel, H. (2023). In silico investigation and potential therapeutic approaches of isoquinoline alkaloids for neurodegenerative diseases: a computer-aided drug design perspective. Journal of Biomolecular Structure and Dynamics, 1–13.

41. Zala, A. R., Naik, H. N., Ahmad, I., Patel, H., Jauhari, S., & Kumari, P. (2023). Design and synthesis of novel 1,2,3-triazole-linked hybrids: molecular docking, MD simulation, and antidiabetic efficacy as α-amylase inhibitors. Journal of Molecular Structure, 135493.

Through multicomponent methods including 2-chloroquinoline-3-carbaldehyde,(1- methylpiperidin-4-yl) methanamine and thioglycolic acid, the work focuses on creating and assessing the antibacterial characteristics of a new 4-thiazolidinone heterocyclic. Spectral testing was used to validate the molecules' structures. All the compounds were screened for their antibacterial and antifungal activity using Agar-well diffusion; compared to the reference drugs such as Ampicillin, Ciprofloxacin, and Griseofulvin, the examined compounds demonstrated moderate to good efficacy, with inhibition zone values ranging from 7 to 24 mm. Compound 3n was the most potent antibacterial agent among the series, with a 23 mm to 24 mm inhibition zone against gram-negative bacteria (Escherichia coli and Bacillus cereus). Compound 3h had the highest potency as an antifungal activity with an inhibition zone of 19 mm against Rhizopus nigricans. Compounds synthesized were also subjected to molecular docking studies, showing substantial results against the intended macromolecule.

🔒 This is a subscription article

Full text is available to subscribers and institutional members. Please choose an option below to access it.

1. Zhang, L. X., Zhang, J., Chen, X. X., Lei, X. X., Nan, X. Y., Chen, D. Y., & Zhang, Z. Y. (2002). Synthesis and biological activity of 3-(2-furanyl)-6-aryl-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazoles. Molecules, 7(8), 681–689.

2. Solomon, V. R., Haq, W., Srivastava, K., Puri, S. K., & Katti, S. B. (2007). Synthesis and antimalarial activity of side chain modified 4-aminoquinoline derivatives. Journal of Medicinal Chemistry, 50, 394–423.

3. Kaur, H., Kumar, S., Vishwakarma, P., Sharma, M., Saxena, K. K., & Kumar, A. (2010). Synthesis and antipsychotic and anticonvulsant activity of some new substituted oxa/thiadiazolylazetidinonyl/thiazolidinonylcarbazoles. European Journal of Medicinal Chemistry, 45, 2777–2783.

4. Cesur, Z., Guner, H., & Otuk, G. (1994). Synthesis and antimycobacterial activity of new imidazo[2,1-b]thiazole derivatives. European Journal of Medicinal Chemistry, 29(12), 981–983.

5. Kern, J. M., & Sauvage, J. P. (1987). Photoassisted C–C coupling via electron transfer to benzylic halides by a bis(di-imine) copper(I) complex. Journal of the Chemical Society, Chemical Communications, 8, 546–548.

6. Fu, L., Lin, W., Hu, M. H., Liu, X. C., Huang, Z. B., & Shi, D. Q. (2014). Efficient synthesis of novel functionalized pyrazolo-pyranoquinoline and tetrahydrodibenzo[1,8]naphthyridinone derivatives. ACS Combinatorial Science, 16, 238–243.

7. Sharma, D., Bansal, K. K., Sharma, A., Pathak, M., & Sharma, P. C. (2019). A brief literature and review of patents on thiazole-related derivatives. Current Bioactive Compounds, 15, 304–315.

8. Muhammad, Z. A., Masaret, G. S., Amin, M. M., Abdallah, M. A., & Farghaly, T. A. (2017). Anti-inflammatory, analgesic and anti-ulcerogenic activities of novel bis-thiadiazoles, bis-thiazoles and bis-formazanes. Medicinal Chemistry, 13, 226–238.

9. Hosseinzadeh, N., Seraj, S., Bakhshi-Dezffoli, M. E., Hasani, M., Khoshneviszadeh, M., Fallah-Bonekohal, S., Abdollahi, M., Foroumadi, A., & Shafiee, A. (2013). Synthesis and antidiabetic evaluation of benzenesulfonamide derivatives. Iranian Journal of Pharmaceutical Research, 12, 325–330.

10. Morigi, R., Locatelli, A., Leoni, A., & Rambaldi, M. (2015). Recent patents on thiazole derivatives endowed with antitumor activity. Recent Patents on Anticancer Drug Discovery, 10, 280–297.

11. Pucci, M. J., Bronson, J. J., Barrett, J. F., DenBleyker, K. L., Discotto, L. F., Fung-Tomc, J. C., & Ueda, Y. (2004). Antimicrobial evaluation of nocathiacins, a thiazole peptide class of antibiotics. Antimicrobial Agents and Chemotherapy, 48, 3697–3701.

12. Liaras, K., Fesatidou, M., & Geronikaki, A. (2018). Thiazoles and thiazolidinones as COX/LOX inhibitors. Molecules, 23, 685.

13. Pattan, S. R., Kekare, P., Patil, A., Nikalje, A., & Kittur, B. S. (2009). Studies on the synthesis of novel 2,4-thiazolidinedione derivatives with antidiabetic activity. Iranian Journal of Pharmaceutical Sciences, 5, 225–230.

14. Suryawanshi, R., Jadhav, S., Makwana, N., Desai, D., Chaturbhuj, D., Sonawani, A., Idicula-Thomas, S., Murugesan, V., Katti, S. B., Tripathy, S., Paranjape, R., & Kulkarni, S. (2017). Evaluation of 4-thiazolidinone derivatives as potential reverse transcriptase inhibitors against HIV-1 drug-resistant strains. Bioorganic Chemistry, 71, 211–218.

15. Kesicki, E. A., Bailey, M. A., Ovechkina, Y., Early, J. V., Alling, T., Bowman, J., Zuniga, E. S., Dalai, S., Kumar, N., Masquelin, T., Hipskind, P. A., Odingo, J. O., & Parish, T. (2016). Synthesis and evaluation of 2-aminothiazoles as anti-tubercular agents. PLoS One, 11, e0155209.

16. Marques, H. G., Kunzler, A., Bareno, V. D. O., Drawanz, B. B., Mastelloto, H. G., Leite, F. R. M., Nascimento, G. G., Nascente, P. S., Siqueira, G. M., & Cunico, W. (2014). Antifungal activity of 3-(heteroaryl-2-ylmethyl) thiazolidinone derivatives. Medicinal Chemistry, 10, 355–360.

17. Gupta, A., Singh, R., Sonar, P. K., & Saraf, S. K. (2016). Novel 4-thiazolidinone derivatives as anti-infective agents: synthesis, characterization, and antimicrobial evaluation. Biochemistry Research International, 2016, 8086762.

18. Andres, C. J., Bronson, J. J., D’Andrea, S. V., Deshpande, M. S., Falk, P. J., Grant-Young, K. A., Harte, W. E., Ho, H.-T., Misco, P. F., Robertson, J. G., Stock, D., Sun, Y., & Walsh, A. W. (2000). 4-Thiazolidinones: Novel inhibitors of the bacterial enzyme MurB. Bioorganic & Medicinal Chemistry Letters, 10, 715–717.
      Gjorgjieva, M., Tomasic, T., Barancokova, M., Katsamakas, S., Ilas, J., Tammela, P., Masic, L. P., & Kikelj, D. (2016). Discovery of benzothiazole scaffold-based DNA gyrase B inhibitors. Journal of Medicinal Chemistry, 59(19), 8941–8954.

19. El-Shershaby, M. H., El-Gamal, K. M., Bayoumi, A. H., El-Adl, K., Ahmed, H. E. A., & Abulkhair, H. S. (2020). Synthesis, antimicrobial evaluation, DNA gyrase inhibition, and in silico pharmacokinetic studies of novel quinoline derivatives. Archiv der Pharmazie, 354(2), 2000277.

20. Liu, Z., Liu, M., Cao, Z., Qiu, P., & Song, G. (2014). Bacterial type IIA topoisomerases. Current Topics in Medicinal Chemistry, 14(1), 130–151.

21. Girase, R., Ahmad, I., & Patel, H. (2023). Bioisosteric modification of linezolid identifies potential M. tuberculosis protein synthesis inhibitors to overcome myelosuppression and serotonergic toxicity. Journal of Biomolecular Structure and Dynamics, 1–16.

22. Alharthy, K. M., Althurwi, H. N., Albaqami, F. F., Altharawi, A., Alzarea, S. I., Al-Abbasi, F. A., Nadeem, M. S., & Kazmi, I. (2023). Isoflavonoid and furanochromone natural products as potential DNA gyrase inhibitors: computational, spectral, and antimycobacterial studies. ACS Omega.

23. Sayed, H. M., Ramadan, M. A., Salem, H. H., Ahmad, I., Patel, H., & Fayed, M. A. (2023). Phytochemical investigation and in silico/in vivo analgesic and anti-inflammatory assessment of Cassia occidentalis L. Steroids, 109245.

24. Khan, M., Khan, S., Alshammary, F. L., Zaidi, S., Singh, V., Ahmad, I., Patel, H., & Haque, S. (2023). In silico analysis to identify potential antitubercular molecules in Morus alba through virtual screening and molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics, 1–8.

25. Kumar, S., & Choudhary, M. (2015). Application of fragment-based drug discovery against DNA gyrase B. ChemPlusChem, 80(8), 1250–1254.

26. Yang, P., Lin, H., Fei, T., & Liu, F. (2017). Recent advances in the chemistry of 2-chloroquinoline-3-carbaldehyde and related analogs. Journal of Heterocyclic Chemistry, 54, 517–523.

27. Collins, C. H., & Lyne, P. M. (1970). Microbial Methods. University Park Press, Baltimore.

28. Atlad, R. M. (1987). Principles of Microbiology, 10, 356.

29. Singh, J., & Majmundar, V. L. (2001). Journal of Mycology and Plant Pathology, 31, 346.

30. Bisacchi, G. S., & Manchester, J. I. (2015). A new-class antibacterial almost: Lessons from 50 years of effort toward ATPase inhibitors of DNA gyrase and topoisomerase IV. ACS Infectious Diseases, 1(1), 4–11.

31. Abdullahi, M., Uzairu, A., Shallangwa, G. A., Mamza, P. A., Ibrahim, M. T., Ahmad, I., & Patel, H. (2023). Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of thiazolinones targeting influenza neuraminidase. Journal of Biomolecular Structure and Dynamics, 1–15.

32. Noumi, E., Ahmad, I., Adnan, M., Merghni, A., Patel, H., Haddaji, N., Bouali, N., Ghannay, S., Aouadi, K., Kadri, A., Polito, F., Snoussi, M., & De Feo, V. (2023). GC/MS profiling, antibacterial, anti-quorum sensing, and antibiofilm properties of Anethum graveolens L. essential oil: molecular docking and ADME profiling. Plants, 12(10), 1997.

33. Bouali, N., Ahmad, I., Patel, H., Alhejaili, E. B., Hamadou, W. S., Badraoui, R., Lajmi, R. H., Alreshidi, M., Siddiqui, A. J., Adnan, M., & Abdulhakeem, M. A. (2023). GC–MS screening of the phytochemical composition of Ziziphus honey: ADME properties and antimicrobial study. Journal of Biomolecular Structure and Dynamics, 1–13.

34. Zala, A. R., Kumar, D., Razakhan, U., Rajani, D. P., Ahmad, I., Patel, H., & Kumari, P. (2023). Molecular modeling and biological investigation of novel s-triazine linked benzothiazole and coumarin hybrids as antimicrobial and antimycobacterial agents. Journal of Biomolecular Structure and Dynamics, 1–12.

35. Owen, A. E., Chima, C. M., Ahmad, I., Emori, W., Agwamba, E. C., Cheng, C. R., Benjamin, I., Patel, H., Ahuekwe, E. F., Ojong, M. A., & Ubah, C. B. (2023). Antibacterial potential of trihydroxycyclohexa-2,4-diene-1-carboxylic acid: insight from DFT, molecular docking, and molecular dynamics simulation. Polycyclic Aromatic Compounds, 1–24.

36. Rad, A. S. (2023). Investigation of new 1,2,3-triazolyl-quinolinyl-propan-2-ol derivatives as potential antimicrobial agents: in vitro and in silico approach. Journal of Biomolecular Structure and Dynamics, 1–17.

37. Elsaman, T., Ahmad, I., Eltayib, E. M., Suliman, M., Yusuf, O., Saeed, M., Patel, H., & Mohamed, M. A. (2023). Flavonostilbenes natural hybrids from Rhamnoneuron balansae as potential antitumors targeting ALDH1A1: molecular docking, ADMET, MM-GBSA calculations, and molecular dynamics studies. Journal of Biomolecular Structure and Dynamics, 1–18.

38. Ayipo, Y. O., Ahmad, I., Chong, C. F., Zainurin, N. A., Najib, S. Y., Patel, H., & Mordi, M. N. (2023). Carbazole derivatives as promising inhibitors of the human serotonin transporter: computational pharmacology insights. Journal of Biomolecular Structure and Dynamics, 1–22.

39. Tabti, K., Ahmad, I., Zafar, I., Sbai, A., Maghat, H., Bouachrine, M., & Lakhlifi, T. (2023). Profiling structural determinants of pyrrolidine derivatives as gelatinase (MMP-2 and MMP-9) inhibitors using in silico approaches. Computational Biology and Chemistry, 107855.

40. Al-Shuaeeb, R. A. A., Abd El-Mageed, H. R., Ahmed, S., Mohamed, H. S., Hamza, Z. S., Rafi, M. O., Ahmad, I., & Patel, H. (2023). In silico investigation and potential therapeutic approaches of isoquinoline alkaloids for neurodegenerative diseases: a computer-aided drug design perspective. Journal of Biomolecular Structure and Dynamics, 1–13.

41. Zala, A. R., Naik, H. N., Ahmad, I., Patel, H., Jauhari, S., & Kumari, P. (2023). Design and synthesis of novel 1,2,3-triazole-linked hybrids: molecular docking, MD simulation, and antidiabetic efficacy as α-amylase inhibitors. Journal of Molecular Structure, 135493.