Synthesis, crystal structure, DFT and molecular docking studies of N-acetyl-2,4-[diaryl-3-azabicyclo[3.3.1]nonan-9-yl]-9-spiro-4′-acetyl-2′-(acetylamino)-4′,9-dihydro-[1′,3′,4′]-thiadiazoles: A potential SARS-nCoV-2 Mpro (COVID-19) inhibitor

Ramachandran, Rajamanickam; Rani, M.; Jayanthi, Sampathkumar; Kabilan, S.; Diravidamani, Barathi

doi:10.1016/j.molstruc.2022.132747

Cited by 13 publications

(2 citation statements)

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“…Docking is a method used in computer‐aided drug design for screening potent ligands and inhibitors to find potential binding sites between lead molecules and protein structures. Recently, several docking studies have been conducted for Covid‐19 to find potential antiviral drugs and vaccines [29–33] . Hence, a part of the study aims to explore new potential antiviral drug candidates against SARS‐CoV‐2 usingan in ‐ silico docking approach.…”

Section: Introductionmentioning

confidence: 99%

“…Recently, several docking studies have been conducted for Covid-19 to find potential antiviral drugs and vaccines. [29][30][31][32][33] Hence, a part of the study aims to explore new potential antiviral drug candidates against SARS-CoV-2 usingan in-silicodocking approach. To the best of our knowledge, neither the crystal structure nor the theoretical studies for ACMP compound have been reported up to now.…”

Section: Introductionmentioning

confidence: 99%

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Synthesis, Crystal Structure, Hirshfeld Surface and Docking Studies of 2‐(methacryloyloxy)ethyl‐6‐amino‐5‐cyano‐2‐methyl‐4‐(thiophen‐2‐yl)‐4H‐pyran‐3‐carboxylate

et al. 2022

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Crystallineorganic compound,2-(methacryloyloxy)ethyl-6amino-5-cyano-2-methyl-4-(thiophen-2-yl)-4H-pyran-3-carboxylate (ACMP) was synthesized by one-pot three components reaction. The title compound is characterized by spectral techniques and single-crystal XRD. 2D and 3D Hirshfeld surface analysies were studied to understand the intermolecular contacts. The study revealed that H…H, OÀ H…N, and NÀ H…O are the most significant contributor towards crystal packing with a percentage contribution of 45.1, 13.2 and 16.8 %, respectively. Further, to get more insight into the electronic properties of the molecular structure of ACMP compound, chemical stability and reactivity have been well explored by the frontier molecular orbital (FMO) approach. Despite, the molecular docking study was employed to predict the binding affinity between the ACMP and COVID-19 M pro and spike protease. The analysis showed that the several interactions including H-bond, pi-alkyl and pi-pi interactions with the active sites of amino acid residues of 6LU7 and 2AJF.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Synthesis, Crystal Structure, Hirshfeld Surface and Docking Studies of 2‐(methacryloyloxy)ethyl‐6‐amino‐5‐cyano‐2‐methyl‐4‐(thiophen‐2‐yl)‐4H‐pyran‐3‐carboxylate

et al. 2022

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Structural and Molecular Packing study of Three New Amidophosphoric Acid Esters and Assessment of Their Inhibiting Activity Against SARS‐CoV‐2 by Molecular Docking

2022

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Three new compounds of amidophosphoric acid esters with a [OCH2C(CH3)2CH2O]P(O)[X] segment (where X=cyclopentylamido (1), 2‐aminopyridinyl (2) and pyrrolidinyl (3)) were synthesized and studied using FT‐IR and 31P/13C/1H NMR spectroscopies and single‐crystal X‐ray diffraction analysis. The compounds crystallize in the triclinic space groups Ptrue1‾ for 1 and 3 and in the orthorhombic space group Pca21 for 2, where the asymmetric unit consists of three symmetrically‐independent molecules for 1 and one molecule for 2 and 3. The intermolecular interactions and supramolecular assemblies are assessed by Hirshfeld surface analysis and enrichment ratios. The results reveal that the substituent effect plays an important role in directing the supramolecular structures. The presence of the aromatic substituent aminopyridine in 2 providing the C−H…π interactions leads to a larger variety in interactions including H…H, H…O/O…H, H…C/C…H and H…N/N…H contacts, whereas the packings of the compounds 1 and 3 bearing aliphatic substituents only include H…H and H…O/O…H contacts. The enrichment ratios affirm the importance of O…H/H…O contacts reflecting the hydrogen bond N−H…O interactions to be the enriched contacts. Compounds 1–3 were also investigated along with five similar reported structures with a [OCH2C(CH3)2CH2O]P(O) segment for their inhibitory behavior against SARS‐CoV‐2. The molecular docking results illustrate that the presence of the aromatic amido substituent versus the aliphatic type provides a more favorable condition for their biological activities.

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Quantum mechanical approaches and molecular docking analysis of platinum metal-based anticancer drugs Lobaplatin and Heptaplatin targeting cancer DNA - a comparative analysis

Sahadevan,

Sundaram,

Subramanian

2024

Chemical Physics Letters

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Synthesis, crystal structure, DFT and molecular docking studies of N-acetyl-2,4-[diaryl-3-azabicyclo[3.3.1]nonan-9-yl]-9-spiro-4′-acetyl-2′-(acetylamino)-4′,9-dihydro-[1′,3′,4′]-thiadiazoles: A potential SARS-nCoV-2 Mpro (COVID-19) inhibitor

Cited by 13 publications

References 59 publications

Synthesis, Crystal Structure, Hirshfeld Surface and Docking Studies of 2‐(methacryloyloxy)ethyl‐6‐amino‐5‐cyano‐2‐methyl‐4‐(thiophen‐2‐yl)‐4H‐pyran‐3‐carboxylate

Synthesis, Crystal Structure, Hirshfeld Surface and Docking Studies of 2‐(methacryloyloxy)ethyl‐6‐amino‐5‐cyano‐2‐methyl‐4‐(thiophen‐2‐yl)‐4H‐pyran‐3‐carboxylate

Structural and Molecular Packing study of Three New Amidophosphoric Acid Esters and Assessment of Their Inhibiting Activity Against SARS‐CoV‐2 by Molecular Docking

Quantum mechanical approaches and molecular docking analysis of platinum metal-based anticancer drugs Lobaplatin and Heptaplatin targeting cancer DNA - a comparative analysis

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