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Innovative Medicines & Omics Synthesis and docking of diorganotin (IV) chelates

aromatic rings, L-4 exhibits slightly superior electronic References
characteristics across all molecular descriptors, such as 1. Hadjikakou SK, Hadjiliadis N. Antiproliferative and anti-
a lower energy gap, higher softness, and greater electron tumor activity of organotin compounds. Coord Chem Rev.
affinity. These properties render L-4 more reactive and 2009;253(1-2):235-49.
better equipped for strong and flexible interactions within
the protein binding pocket, which is consistent with its doi: 10.1016/j.ccr.2008.09.017
enhanced binding affinities observed in docking studies. 2. Nath M, Sharma CL, Sharma N. Dibutyltin(IV) complexes
of schiff bases derived from aminoacids. Synth React Inorg
From a drug-likeness and pharmacokinetic context, Met Org Chem. 1991;21(5):807-24.
L-1 and L-2 emerged as the most promising candidates.
Both fully adhered to Lipinski’s rule of five, with MWs doi: 10.1080/15533179108016844
under 340 g/mol, optimal log p-values (4.30 and 4.83, 3. Bhambhani S, Saxena S, Rai AK. New dibutylgermanium
respectively), suitable TPSA of <140 Å , and no Lipinski (IV) complexes of sterically demanding 4-(2’-mercapto
2
violations, suggesting good oral bioavailability. On the other phenyl iminoalkyl/aroyl)-2, 4-dihydro-5-methyl-2-phenyl-
hand, L-3 and L-4 each had one Lipinski violation due to 3h-pyrazol-3-ones: Preparation and structural elucidation.
higher log p-values (5.59 and 6.22, respectively), indicating Main Group Met Chem. 1998;21(12):747-750.
increased lipophilicity, which may affect solubility and doi: 10.1515/MGMC.1998.21.12.747
absorption. For L-4, the presence of a chlorine atom likely 4. Nath M, Yadav R, Eng G, Nguyen TT, Kumar A.
contributes to this elevated lipophilicity. Characteristic spectral studies, and antimicrobial and anti-
inflammatory activities of diorganotin (IV) derivatives of
Acknowledgments dipeptides. J Organomet Chem. 1999;577(1):1-8.
None. doi: 10.1016/S0022-328X(98)01017-1
Funding 5. Bhambhani S, Saxena S, Rai AK. Synthetic and structural
aspects of certain diorganosilicon (IV) chelates derived from
None. sterically demanding 4-(2’-mercapto phenyl imino alkyl/
aryl)-2,4-dihydro-5-methyl-2-phenyl-2H-pyrazol-3-ones.
Conflict of interest Phosphorus Sulfur Silicon Relat Elem. 2000;157(1):29-41.
The authors declare that they have no competing interests. doi: 10.1080/10426500008040510
6. Sharma J, Singh YP, Rai AK. Synthesis, characterization
Author contributions and structural elucidation of monoorganodi (chloro)
Conceptualization: Shama Chauhan, Rupa Madyal Sn(IV) complexes of heterocyclic dithiocarbamates. Main
Data curation: Harlal Singh, Venkatanarayana Pappula Group Met Chem. 2000;23(5):317-20.
Formal analysis: Rupa Madyal, Harlal Singh, doi: 10.1515/MGMC.2000.23.5.317
Venkatanarayana Pappula 7. Sharma J, Singh Y, Bohra R, Rai AK. Synthesis
Investigation: Rupa Madyal, Shama Chauhan and spectral studies of diorganotin heterocyclic
Methodology: Rupa Madyal, Harlal Singh, Venkatanarayana dithiocarbamate complexes: The crystal structure of
Pappula (CH ) Sn[(S CNCH CH CH CH CH ] . Polyhedron.
2
2
2 2
2
3 2
2
2
Supervision: Shama Chauhan, Rupa Madyal 1996;15(7):1097-1102.
Validation: Harlal Singh, Venkatanarayana Pappula doi: 10.1016/0277-5387(95)00341-X
Writing–original draft: Shama Chauhan, Harlal Singh
Writing–review & editing: Rupa Madyal, Venkatanarayana 8. Singh HL, Singh J. Synthesis, spectroscopic, molecular
structure, and antibacterial studies of dibutyltin (IV) Schiff
Pappula base complexes derived from phenylalanine, isoleucine, and
Ethics approval and consent to participate glycine. Bioinorg Chem Appl. 2014;2014(1):716578.
Not applicable. doi: 10.1155/2014/716578
9. Zhang Q, Zhang M, Wang H, et al. A series of two-photon
Consent for publication absorption organotin (IV) cyano carboxylate derivatives for
Not applicable. targeting nuclear and visualization of anticancer activities.
J Inorg Biochem. 2019;192:1-6.
Availability of data doi: 10.1016/j.jinorgbio.2018.12.009
Data will be made available on request. 10. Adeyemi JO, Onwudiwe DC. Organotin (IV)

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