article · Molecules
A new series of pyrimidine derivatives, specifically pyrido[2,3-d]pyrimidines, pyrido[3,2-e][1,3,4]triazolo, and tetrazolo[1,5-c]pyrimidines, has been synthesised through chemical transformations from pyrazolo[3,4-b]pyridin-6-yl)-N,N-dimethylcarbamimidic chloride. The structures of these novel chemical compounds were verified using spectroscopic data and elemental analyses. Researchers evaluated the antiviral potential of the compounds against the main protease of SARS-CoV-2 using molecular docking computational simulations with Auto Dock Vina software alongside laboratory testing. The evaluation revealed that three specific compounds, designated as 7c, 7d, and 7e, displayed the most promising antiviral potency against SARS-CoV-2. These candidate molecules demonstrated lower half-maximal inhibitory concentration (IC50) values than Lopinavir, an established protease inhibitor commonly used for comparison. The computational docking observations matched the laboratory in vitro experimental results, confirming the inhibitory activity of these pyrimidine derivatives against the viral target.
The identification of compounds that inhibit the main protease of SARS-CoV-2 supports the ongoing search for effective antiviral treatments. Because these new pyrimidine derivatives outperformed the standard comparator Lopinavir in preliminary laboratory testing, they offer promising starting points for future antiviral design targeting viral replication mechanisms.
These compounds represent early-stage candidate molecules for antiviral drug development targeting SARS-CoV-2. Pharmaceutical developers and medicinal chemistry programmes could use these chemical structures as leads for further optimisation and preclinical testing. Because the findings are restricted to computational docking and in vitro evaluation, the work is at an early research stage and remains distant from clinical development or market deployment.
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A novel series of pyrido[2,3-d]pyrimidines; pyrido[3,2-e][1,3,4]triazolo; and tetrazolo[1,5-c]pyrimidines were synthesized via different chemical transformations starting from pyrazolo[3,4-b]pyridin-6-yl)-N,N-dimethylcarbamimidic chloride 3b (prepared from the reaction of o-aminonitrile 1b and phosogen iminiumchloride). The structures of the newly synthesized compounds were elucidated based on spectroscopic data and elemental analyses. Designated compounds are subjected for molecular docking by using Auto Dock Vina software in order to evaluate the antiviral potency for the synthesized compounds against SARS-CoV-2 (2019-nCoV) main protease M pro. The antiviral activity against SARS-CoV-2 showed that tested compounds 7c, 7d, and 7e had the most promising antiviral activity with lower IC50 values compared to Lopinavir, “the commonly used protease inhibitor”. Both in silico and in vitro results are in agreement.
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DOI: 10.3390/molecules28020739
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