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INTRODUCTION The emergence of the COVID-19 virus has presented a serious threat to global health, with its high contagion and fatality rates. Despite considerable efforts, the search for effective antiviral drugs is still limited and requires the identification of new therapeutic leads using state-of-the-art computational methods. METHODS Here, structure-activity relationship (SAR) analysis was used to design shikimic acidbased compounds as anti-SARS-CoV-2 agents. The compounds were docked using the Schrödinger suite and Discovery Studio to assess their binding interactions with the SARS-CoV-2 main protease. ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties were also evaluated in silico. The lead compound was subjected to molecular dynamics (MD) simulation (100 ns) to explore the dynamics of the protein-ligand interaction. RESULTS The docking results from Schrodinger suite ranged from -4.8 to -6.8 kcal/mol, while T1 and T2 showed the most favourable CDOCKER interaction energies ranged from -7.7 to -8.8 kcal/mol. Key interactions involved critical amino acid residues such as SER46, MET49, HIE41, GLN189, ARG188, ASP187, MET165, HIE164, THR24, THR25, LEU27, ASN142, and GLY143. The docked pose of the co-crystal ligand confirmed the docking protocol (RMSD = 0.9875 Å). The Discovery Studio results were in good agreement with Schrodinger, and ADMET predictions suggested good drug-like properties. Moreover, the 100-ns MD simulation showed the T2-protein complex to be stable. DISCUSSION The docking, ADMET, and MD simulation studies indicate that the designed shikimic acid derivatives have good binding affinity and drug-like properties, and are stable in the active site of the SARS-CoV-2 main protease. The results suggest T2 as a potential lead compound. CONCLUSION In conclusion, the study suggests that the shikimic acid-derived T2 could be a potential SARS-CoV-2 inhibitor with strong in silico evidence. But additional in vitro and in vivo experiments are needed to confirm its efficacy.
Cancer remains one of the leading causes of mortality worldwide, with conventional therapies often limited by systemic toxicity, therapeutic resistance, and tumor heterogeneity. Multi-target drug discovery has emerged as a contemporary strategy to overcome these challenges, particularly through multi-kinase inhibitors and bispecific antibodies that simultaneously modulate multiple oncogenic pathways. This review integrates evidence from preclinical investigations, pivotal clinical trials, regulatory approvals, and key patent literature underpinning the development of multi-target anticancer agents. Representative multi-kinase inhibitors-including sorafenib, sunitinib, lenvatinib, cabozantinib, and regorafenib-are critically analyzed with respect to their molecular targets, therapeutic advantages, clinical performance, and associated intellectual property. Patented innovations covering kinase inhibition platforms, antibody engineering, and biomarkerbased cancer detection are also discussed. MKIs act by concurrently inhibiting multiple signaling kinases, such as vascular endothelial growth factor receptors, platelet-derived growth factor receptors, fibroblast growth factor receptors, mesenchymal-epithelial transition factor, rearranged during transfection, and rapidly accelerated fibrosarcoma, thereby suppressing angiogenesis, limiting compensatory signaling, and addressing tumor heterogeneity. Clinical trials demonstrate significant survival benefits in hepatocellular carcinoma, renal cell carcinoma, and thyroid cancer. Parallel advances in patented bispecific antibodies and epigenetic diagnostic technologies further expand the therapeutic and diagnostic landscape. Multi-targeting strategies delay resistance, reshape the tumor microenvironment, and improve outcomes, particularly when combined with immunotherapies or chemotherapies. However, challenges persist, including off-target toxicity, pharmacokinetic variability, high development costs, and limited accessibility. Patent trends reveal a growing emphasis on biomarker-guided patient selection, novel antibody formats, and rational combination therapies. MKIs and bispecific antibodies represent transformative modalities in modern oncology, supported by robust clinical evidence and extensive patent activity.
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