Molecular docking and molecular dynamics to identify collagenase inhibitors as lead compounds to address osteoarthritis was written by Roy, Himadri Shekhar;Dubey, Gurudutt;Sharma, Vishnu Kumar;Bharatam, Prasad V.;Ghosh, Deepa. And the article was included in Journal of Biomolecular Structure and Dynamics in 2022.Related Products of 33171-05-0 The following contents are mentioned in the article:
Osteoarthritis (OA) is a degenerative disease which affects a large number of individuals. Collagenases, which belong to a class of metalloproteases (MMPs), are responsible for the degradation of cartilage manifested in OA. Inhibition of the catalytic domains of these MMPs is one of the important therapeutic strategies proposed for the prevention of OA. The main objective of this work is to evaluate the binding of curcumin and its metabolites with the active sites of collagenases in comparison to standard inhibitors on the basis of our hypothesis that curcumin/metabolites could exhibit an inhibitory effect on MMPs. Here, we report the mol. docking anal. of curcumin and its metabolites with collagenases (MMP-1, MMP-8, MMP-13). Among the mols. tested, curcumin monoglucuronide (CMG) demonstrated the best binding affinity with MMP-13, which is specifically implicated in OA. The CMG-MMP-complexes were further subjected to mol. dynamic simulations to explore the stability of the complexes and to estimate the free binding energies. The results indicated that CMG preferentially bind to MMP-13 in comparison to that of MMP-1 and MMP-8 with binding free energies (ΔGbind) of (-60.55), (-27.02) and (-46.91) kcal/mol, resp. This is the first study which suggests that curcumin monoglucuronide can be considered as an effective lead compound to prevent the progression of OA.Communicated by Ramaswamy H. Sarma. This study involved multiple reactions and reactants, such as Bisdemethoxycurcumin (cas: 33171-05-0Related Products of 33171-05-0).
Bisdemethoxycurcumin (cas: 33171-05-0) belongs to ethers. Volatile esters with characteristic odours are used in synthetic flavours, perfumes, and cosmetics. Certain volatile esters are used as solvents for lacquers, paints, and varnishes. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Related Products of 33171-05-0
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem