Structure elucidation {single X-ray crystal diffraction studies, Hirshfeld surface analysis, DFT} and antibacterial studies of 1,2-benzothiazine metal complexes

Ali, Umar Sharif; Siddiqui, Waseeq Ahmad; Ashraf, Adnan; Raza, Muhammad Asam; Batoo, Khalid Mujasam; Imran, Muhammad; Shirsath, Sagar E.; Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Niaz, Shanawer

doi:10.1016/j.molstruc.2024.137824

Cited by 5 publications

(1 citation statement)

References 66 publications

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“…were investigated, resulting in better enzyme inhibition activity and different binding modes. 10 Among bioactive compounds, 1,2-benzothiazine scaffolds 11 contain interesting structural features i.e. , non-aromatic thiazine ring fused with aromatic fragment.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies

Fatima,

Siddiqui,

Choudhary

et al. 2024

RSC Adv.

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Section: Introductionmentioning

confidence: 99%

Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies

Fatima,

Siddiqui,

Choudhary

et al. 2024

RSC Adv.

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Piroxicam analogue metal complexes: Synthesis, crystal structures, molecular modeling and biological studies

Zainab,

Ashraf,

Siddiqui

et al. 2024

Applied Organom Chemis

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In recent decades, metal‐based drugs have gained considerable attention all over the world because of their enhanced therapeutic potential. The piroxicam analogue, that is, 2‐Benzyl‐4‐hydroxy‐1,1‐dioxo‐1,2‐dihydro‐1λ6‐benzo [e][1,2] thiazine‐3‐carboxylic acid pyridin‐2‐yl amide 1 was synthesized and coupled with Mn (II), Co (II), Ni (II), Cu (II) and Zn (II) metal ions to isolate complexes 2–6. The N,O‐bidentate chelator coordinated with the metal center via pyridyl nitrogen and amide oxygen atoms by forming six‐membered ring system. Several analytical techniques like UV–Vis, FT‐IR, 1H NMR, magnetic susceptibility, and elemental analysis were performed to confirm the syntheses of the octahedral complexes. The conductance measurement was employed to determine the non‐electrolytic nature of the complexes. The molecular structures of manganese (II) 2, cobalt (II) 3, and zinc (II) 6, complexes were confirmed by single beam X‐ray crystallography revealing the monoclinic crystal system with P21/c space group. The crystallographic data was utilized to carry out the DFT studies, which were found in line with the experimental data. The antioxidant (DPPH, FRAP) and antibacterial activities were performed to determine the therapeutic potential of these synthesized compounds. These studies indicated that understudied compounds have potential as therapeutic agents and they may be used as drug candidates in the future. The in‐silico studies also aligned with the in‐vitro potential of the targeted compounds.

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Pyrazolyl-derived zinc(II) and cadmium(II) complexes: Synthesis, spectral characterization, single crystal insights, Hirshfeld surface analysis, and in silico DNA interaction studies

Suresh,

Maniyampara,

Mohan

et al. 2024

Inorganic Chemistry Communications

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Structure elucidation {single X-ray crystal diffraction studies, Hirshfeld surface analysis, DFT} and antibacterial studies of 1,2-benzothiazine metal complexes

Cited by 5 publications

References 66 publications

Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies

Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies

Piroxicam analogue metal complexes: Synthesis, crystal structures, molecular modeling and biological studies

Pyrazolyl-derived zinc(II) and cadmium(II) complexes: Synthesis, spectral characterization, single crystal insights, Hirshfeld surface analysis, and in silico DNA interaction studies

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