scholarly journals Design, synthesis and in silico screening of benzoxazole–thiazolidinone hybrids as potential inhibitors of SARS-CoV-2 proteases

RSC Advances ◽  
2021 ◽  
Vol 11 (62) ◽  
pp. 39328-39342
Author(s):  
Vijay Sai Krishna Cheerala ◽  
Prasanth Ghanta ◽  
Sundaresan Chittor Neelakantan
Keyword(s):  
In Silico ◽  
In Silico Screening ◽  
Design Synthesis ◽  
Bioactive Scaffolds ◽  
Potential Inhibitors

A novel combination of two bioactive scaffolds – benzoxazole and 4-thiazolidinone (B–T hybrids) as potential inhibitors of SARS-CoV-2.

In silico Screening of Phytochemicals as Potential Inhibitors of SARS-CoV-2 Mpro and Human ACE-2

2022 ◽  
Vol 18 (1) ◽  
pp. 104-115
Author(s):  
Anurag Chaudhary ◽  
Ritu Tomar ◽  
Syed Mohammed B ◽  
Mohd. Imran ◽  
Saleh I. Alaqel ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Screening ◽  
Potential Inhibitors

Design, synthesis and evaluation of potential inhibitors for poly(ADP-ribose) polymerase members 1 and 14

2020 ◽  
Vol 12 (24) ◽  
pp. 2179-2190
Author(s):  
Caleb M Kam ◽  
Amanda L Tauber ◽  
Stephan M Levonis ◽  
Stephanie S Schweiker
Keyword(s):  
Inhibitory Activity ◽  
In Silico ◽  
Parp Inhibitors ◽  
In Vitro Assays ◽  
Inhibiting Activity ◽  
Design Synthesis ◽  
In Silico Studies ◽  
Amine Compounds ◽  
Potential Inhibitors

Poly(ADP-ribose) polymerase (PARP) members PARP1 and PARP14 belong to an 18-member superfamily of post-translational modifying enzymes. A library of 9 novel non-NAD analog amine compounds was designed, synthesized and evaluated for inhibitory activity against PARP1 and PARP14. Both in silico studies and in vitro assays identified compound 2 as a potential PARP1 inhibitor, inhibiting activity by 93 ± 2% (PARP14 inhibition: 0 ± 6%), and 7 as a potential PARP14 inhibitor, inhibiting activity by 91 ± 2% (PARP1 inhibition: 18 ± 4%), at 10-μm concentration. Key in silico interactions with TYR907 in PARP1 and TYR1620 and TYR1646 in PARP14 have been identified. Compound 2 and compound 7 have been identified as potential leads for the development of selective PARP inhibitors.

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