Design, In Silico Screening, Synthesis, and In Vitro Assessment of 1,4-Naphthoquinone-Tethered Hybrid Molecules to Explore Their Anticancer and Antimicrobial Potential
In silico docking and ADMET-based screening were applied to an in-house library of 52 virtual hybrids of 1,4-naphthoquinone substituted with natural moieties. Promising multidisease targeting hybrids with suitable druggability were synthesized and evaluated in vitro for their antibacterial, antifung...
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| Published in | ACS omega Vol. 10; no. 36; pp. 41158 - 41173 |
|---|---|
| Main Authors | , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
American Chemical Society
16.09.2025
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| Online Access | Get full text |
| ISSN | 2470-1343 2470-1343 |
| DOI | 10.1021/acsomega.5c03820 |
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| Abstract | In silico docking and ADMET-based screening were applied to an in-house library of 52 virtual hybrids of 1,4-naphthoquinone substituted with natural moieties. Promising multidisease targeting hybrids with suitable druggability were synthesized and evaluated in vitro for their antibacterial, antifungal, and anticancer activities. The hybrid of 1,4-naphthoquinone with menthol (9), thymol (10), and uracil (17) exhibited a promising minimum inhibitory effect (MIC = 4–12 μg/mL) against the Gram-positive bacteria Bacillus cereus and B. subtilis, as well as the Gram-negative bacteria Serratia marcescens and Escherichia coli, along with antifungal activity against the strains Alternaria alternata and Aspergillus niger. The derivative 10 exhibited the highest anticancer activity (IC50 = 4.59 μg/mL), while the rest showed IC50 values in the 12.28- 62.98 μg/mL range against the human breast carcinoma cell line MCF-7. The 1,4-naphthoquinone-isoniazid hybrid (16) showed IC50 values of 35.0, 3.0, and 0.3 μg/mL, respectively, against A549, MDA-MB-231, and SK-BR-3 cancer cell lines, while derivatives 9, 10, and 17 showed IC50 in the range of 4–60 μg/mL. Meanwhile, the derivatives did not show toxicity to normal HEK-293 cells. The interaction of derivatives 10 and 16 with 4,5-diaryl isoxazole Hsp90 chaperone (PDB: 2VCJ) was further verified through 100 ns molecular dynamics simulation studies. The findings support the possible use of 1,4-naphthoquinone hybrid scaffolds for addressing cancer and concurrent microbial infections. |
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| AbstractList | In silico docking and ADMET-based screening were applied to an in-house library of 52 virtual hybrids of 1,4-naphthoquinone substituted with natural moieties. Promising multidisease targeting hybrids with suitable druggability were synthesized and evaluated in vitro for their antibacterial, antifungal, and anticancer activities. The hybrid of 1,4-naphthoquinone with menthol (9), thymol (10), and uracil (17) exhibited a promising minimum inhibitory effect (MIC = 4–12 μg/mL) against the Gram-positive bacteria Bacillus cereus and B. subtilis, as well as the Gram-negative bacteria Serratia marcescens and Escherichia coli, along with antifungal activity against the strains Alternaria alternata and Aspergillus niger. The derivative 10 exhibited the highest anticancer activity (IC50 = 4.59 μg/mL), while the rest showed IC50 values in the 12.28- 62.98 μg/mL range against the human breast carcinoma cell line MCF-7. The 1,4-naphthoquinone-isoniazid hybrid (16) showed IC50 values of 35.0, 3.0, and 0.3 μg/mL, respectively, against A549, MDA-MB-231, and SK-BR-3 cancer cell lines, while derivatives 9, 10, and 17 showed IC50 in the range of 4–60 μg/mL. Meanwhile, the derivatives did not show toxicity to normal HEK-293 cells. The interaction of derivatives 10 and 16 with 4,5-diaryl isoxazole Hsp90 chaperone (PDB: 2VCJ) was further verified through 100 ns molecular dynamics simulation studies. The findings support the possible use of 1,4-naphthoquinone hybrid scaffolds for addressing cancer and concurrent microbial infections. docking and ADMET-based screening were applied to an in-house library of 52 virtual hybrids of 1,4-naphthoquinone substituted with natural moieties. Promising multidisease targeting hybrids with suitable druggability were synthesized and evaluated in vitro for their antibacterial, antifungal, and anticancer activities. The hybrid of 1,4-naphthoquinone with menthol ( ), thymol ( ), and uracil ( ) exhibited a promising minimum inhibitory effect (MIC = 4-12 μg/mL) against the Gram-positive bacteria and , as well as the Gram-negative bacteria and , along with antifungal activity against the strains and . The derivative exhibited the highest anticancer activity (IC = 4.59 μg/mL), while the rest showed IC values in the 12.28- 62.98 μg/mL range against the human breast carcinoma cell line MCF-7. The 1,4-naphthoquinone-isoniazid hybrid ( ) showed IC values of 35.0, 3.0, and 0.3 μg/mL, respectively, against A549, MDA-MB-231, and SK-BR-3 cancer cell lines, while derivatives , , and showed IC in the range of 4-60 μg/mL. Meanwhile, the derivatives did not show toxicity to normal HEK-293 cells. The interaction of derivatives and with 4,5-diaryl isoxazole Hsp90 chaperone (PDB: 2VCJ) was further verified through 100 ns molecular dynamics simulation studies. The findings support the possible use of 1,4-naphthoquinone hybrid scaffolds for addressing cancer and concurrent microbial infections. In silico docking and ADMET-based screening were applied to an in-house library of 52 virtual hybrids of 1,4-naphthoquinone substituted with natural moieties. Promising multidisease targeting hybrids with suitable druggability were synthesized and evaluated in vitro for their antibacterial, antifungal, and anticancer activities. The hybrid of 1,4-naphthoquinone with menthol (9), thymol (10), and uracil (17) exhibited a promising minimum inhibitory effect (MIC = 4-12 μg/mL) against the Gram-positive bacteria Bacillus cereus and B. subtilis, as well as the Gram-negative bacteria Serratia marcescens and Escherichia coli, along with antifungal activity against the strains Alternaria alternata and Aspergillus niger. The derivative 10 exhibited the highest anticancer activity (IC50 = 4.59 μg/mL), while the rest showed IC50 values in the 12.28- 62.98 μg/mL range against the human breast carcinoma cell line MCF-7. The 1,4-naphthoquinone-isoniazid hybrid (16) showed IC50 values of 35.0, 3.0, and 0.3 μg/mL, respectively, against A549, MDA-MB-231, and SK-BR-3 cancer cell lines, while derivatives 9, 10, and 17 showed IC50 in the range of 4-60 μg/mL. Meanwhile, the derivatives did not show toxicity to normal HEK-293 cells. The interaction of derivatives 10 and 16 with 4,5-diaryl isoxazole Hsp90 chaperone (PDB: 2VCJ) was further verified through 100 ns molecular dynamics simulation studies. The findings support the possible use of 1,4-naphthoquinone hybrid scaffolds for addressing cancer and concurrent microbial infections.In silico docking and ADMET-based screening were applied to an in-house library of 52 virtual hybrids of 1,4-naphthoquinone substituted with natural moieties. Promising multidisease targeting hybrids with suitable druggability were synthesized and evaluated in vitro for their antibacterial, antifungal, and anticancer activities. The hybrid of 1,4-naphthoquinone with menthol (9), thymol (10), and uracil (17) exhibited a promising minimum inhibitory effect (MIC = 4-12 μg/mL) against the Gram-positive bacteria Bacillus cereus and B. subtilis, as well as the Gram-negative bacteria Serratia marcescens and Escherichia coli, along with antifungal activity against the strains Alternaria alternata and Aspergillus niger. The derivative 10 exhibited the highest anticancer activity (IC50 = 4.59 μg/mL), while the rest showed IC50 values in the 12.28- 62.98 μg/mL range against the human breast carcinoma cell line MCF-7. The 1,4-naphthoquinone-isoniazid hybrid (16) showed IC50 values of 35.0, 3.0, and 0.3 μg/mL, respectively, against A549, MDA-MB-231, and SK-BR-3 cancer cell lines, while derivatives 9, 10, and 17 showed IC50 in the range of 4-60 μg/mL. Meanwhile, the derivatives did not show toxicity to normal HEK-293 cells. The interaction of derivatives 10 and 16 with 4,5-diaryl isoxazole Hsp90 chaperone (PDB: 2VCJ) was further verified through 100 ns molecular dynamics simulation studies. The findings support the possible use of 1,4-naphthoquinone hybrid scaffolds for addressing cancer and concurrent microbial infections. |
| Author | Rashmi, Mayank Sharma, Alok Goswami, Pooja Koch, Biplob Maurya, Hardesh Kumar Srivastava, Satyam Upadhyay, Harish Chandra |
| AuthorAffiliation | Department of Pharmaceutical Technology Rajkiya Engineering College (Affiliated with Dr. A.P.J. Abdul Kalam Technical University, Lucknow) Laboratory of Chemistry, Department of Applied Sciences Hygia Institute of Pharmacy Dr. A. P. J. Abdul Kalam Technical University Genotoxicology and Cancer Biology Laboratory, Department of Zoology, Institute of Science ICAR-Indian Agricultural Statistics Research Institute Division of Agricultural Bioinformatics MIET |
| AuthorAffiliation_xml | – name: Department of Pharmaceutical Technology – name: Laboratory of Chemistry, Department of Applied Sciences – name: Rajkiya Engineering College (Affiliated with Dr. A.P.J. Abdul Kalam Technical University, Lucknow) – name: MIET – name: Genotoxicology and Cancer Biology Laboratory, Department of Zoology, Institute of Science – name: Dr. A. P. J. Abdul Kalam Technical University – name: ICAR-Indian Agricultural Statistics Research Institute – name: Hygia Institute of Pharmacy – name: Division of Agricultural Bioinformatics |
| Author_xml | – sequence: 1 givenname: Satyam surname: Srivastava fullname: Srivastava, Satyam organization: Rajkiya Engineering College (Affiliated with Dr. A.P.J. Abdul Kalam Technical University, Lucknow) – sequence: 2 givenname: Harish Chandra orcidid: 0000-0002-2545-4530 surname: Upadhyay fullname: Upadhyay, Harish Chandra email: harishcu@gmail.com organization: Rajkiya Engineering College (Affiliated with Dr. A.P.J. Abdul Kalam Technical University, Lucknow) – sequence: 3 givenname: Pooja surname: Goswami fullname: Goswami, Pooja organization: Genotoxicology and Cancer Biology Laboratory, Department of Zoology, Institute of Science – sequence: 4 givenname: Biplob surname: Koch fullname: Koch, Biplob organization: Genotoxicology and Cancer Biology Laboratory, Department of Zoology, Institute of Science – sequence: 5 givenname: Hardesh Kumar orcidid: 0000-0002-7628-3823 surname: Maurya fullname: Maurya, Hardesh Kumar organization: Dr. A. P. J. Abdul Kalam Technical University – sequence: 6 givenname: Mayank surname: Rashmi fullname: Rashmi, Mayank organization: ICAR-Indian Agricultural Statistics Research Institute – sequence: 7 givenname: Alok surname: Sharma fullname: Sharma, Alok organization: MIET |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/40978379$$D View this record in MEDLINE/PubMed |
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| Title | Design, In Silico Screening, Synthesis, and In Vitro Assessment of 1,4-Naphthoquinone-Tethered Hybrid Molecules to Explore Their Anticancer and Antimicrobial Potential |
| URI | http://dx.doi.org/10.1021/acsomega.5c03820 https://www.ncbi.nlm.nih.gov/pubmed/40978379 https://www.proquest.com/docview/3253043301 https://doaj.org/article/776abe400f2e442797f5bd3e8b5c54ed |
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