- Scientist
- Farwa Batool,Ehsan Ullah Mughal,Komal Zia,Amina Sadiq,Nafeesa Naeem,Asif Javid,Zaheer Ul-HaqORCID Icon &Muhammad Saeed
- Protein
- SARS-CoV-2 main protease
- Ligand
- thioflavonols TF-9 , TF-7 , benzyloxyflavone (BOF) series, i.e. BOF-9 , flavonoids F-7
- Simulation Duration
- 100ns
- InChIKey
- NFV(YDJGNLIYQSXAAM-UHFFFAOYSA-N)
LPV(KJHKTHWMRKYKJE-SUGCFTRWSA-N )
DRV (CJBJHOAVZSMMDJ-HEXNFIEUSA-N )
RTV(NCDNCNXCDXHOMX-XGKFQTDJSA-N)
RBV (IWUCXVSUMQZMFG-AFCXAGJDSA-N )
- SMILES
- NFV (N(=[V])F)
LPV(CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)
DRV(CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N )
RTV(CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O )
RBV (C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N )
- Molecular Formula
- NFV(FNV)
LPV(C37H48N4O5)
DRV(C27H37N3O7S)
RTV (C37H48N6O5S2)
RBV (C8H12N4O5)
- Protein Details
- Mpro, a cysteine protease plays a critical role in viral protein maturation by cleaning proproteins after their translation into the host cell cytosol. The inhibition of viral protease can reduce the assembly of mature viral particles.
- Ligand Details
- The syntheses of flavonoid derivatives presented in this article have been published elsewhere (Mughal et al., 2017, 2018, 2019). The synthesis of 1,2-benzisothiazol-3(2H)-ones (BITs) was accomplished via a simple reported method (Viani et al., 2017).
