Design and synthesis of pyrazolone-based compounds as potent blockers of SARS-CoV-2 viral entry into the host cells

Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-2

“…The results suggest that HPN is the best inhibitor against Cath L as it showed higher binding affinity relative to BFA and other compounds used in this study. The observations noted regarding the binding energy values of the tested compounds against hACE2, TMPRSS2 and Cath L are similar with previous reports [ 47 , 48 ], where compounds with the highest negative binding energy values were proposed as having the best affinity for SARS-CoV-2 host cell proteins and suggested as potential inhibitors of the respective druggable target.…”

Molecular modeling identification of potential drug candidates from selected African plants against SARS-CoV-2 key druggable proteins

“…Similar to the reference drug, in addition to the H-bonds observed with all the lead compounds, one π- anion interactions with Gly 416 was observed with VBS, which might justify the observed higher binding energy with the two complexes in this study. The π- anion interaction has been reported to exist between promising inhibitors of SARS-CoV-2’s Sgp and the RBD amino acid residues [44] . The π interactions and higher binding energy observed with VBS might be suggestive of its better potency than the other investigated compounds.…”

“…The RoG evaluates the structural solidity/compactness of proteins/receptors after binding of ligands and any significant alteration to the protein compactness induced by binding of ligands might affect the biological activity of the protein [50] . A lower RoG value indicates a more stable system [44] . In the three protein systems in this study, the binding of the lead compounds and reference drugs slightly raised the average RoG values compared to the unbound protein complexes ( Figures 4 – 6, Tables 5 – 7).…”

Crystallographic study, biological assessment and POM/Docking studies of pyrazoles-sulfonamide hybrids (PSH): Identification of a combined Antibacterial/Antiviral pharmacophore sites leading to in-silico screening the anti-Covid-19 activity

“…Chemo-informatics approaches have become an effective and rapid tool in the design of new molecules with significant biological activity [ 22 , 23 ]. Recently, various structure-based virtual screening techniques are used to design new drug candidates against the novel coronavirus [24] , [25] , [26] . In this context, several studies have been conducted on many organic molecules [25] , [26] , [27] .…”

“…Recently, various structure-based virtual screening techniques are used to design new drug candidates against the novel coronavirus [24] , [25] , [26] . In this context, several studies have been conducted on many organic molecules [25] , [26] , [27] . In silico simulations have identified new compounds with potential antiviral activity, which need further experimental studies.…”