In silico design novel vibsanin B derivatives as inhibitor for heat shock protein 90 based on 3D-QSAR, molecular docking...
...Published in Journal of biomolecular structure & dynamics
Communicated by Ramaswamy H. Sarma.
Quercetin-induced inactivation and conformational alterations of alpha-2-macroglobulin: multi-spectroscopic and calorime...
Published in Journal of biomolecular structure & dynamics
Quercetin is a widely used bioflavonoid found in onions, grapes, berries and citrus fruits. Under certain conditions, quercetin acts as a pro-oxidant thereby generating reactive oxygen species and promoting the oxidation of molecules. Our study investigates the effect of quercetin on the structure and function of alpha-2-macroglobulin (α2M) by empl...
In silico studies on p21-activated kinase 4 inhibitors: comprehensive application of 3D-QSAR analysis, molecular docking...
Published in Journal of biomolecular structure & dynamics
P21-activated kinase 4 (PAK4) is a serine/threonine protein kinase, which is associated with many cancer diseases, and thus being considered as a potential drug target. In this study, three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking and molecular dynamics (MD) simulations were performed to explore the stru...
Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: assessing the performan...
Published in Journal of biomolecular structure & dynamics
Identification of potential leukocyte antigen-related protein (PTP-LAR) inhibitors through 3D QSAR pharmacophore-based v...
Published in Journal of biomolecular structure & dynamics
Owing to its negative regulatory role in insulin signaling, protein tyrosine phosphatase of leukocyte antigen-related protein (PTP-LAR) was widely thought as a potential drug target for diabetes. Now, it was urgent to search for potential LAR inhibitors targeting diabetes. Initially, the pharmacophore models of LAR inhibitors were established with ...
Dynamic behavior of Dengue and Zika viruses NS1 protein reveals monomer-monomer interaction mechanisms and insights to r...
Published in Journal of biomolecular structure & dynamics
Communicated by Ramaswamy H. Sarma.
Molecular modelling and dynamics of CA2 missense mutations causative to carbonic anhydrase 2 deficiency syndrome.
Published in Journal of biomolecular structure & dynamics
Carbonic anhydrase 2 (CA2) enzyme deficiency caused by CA2 gene mutations is an inherited disorder characterized by symptoms like osteopetrosis, renal tubular acidosis, and cerebral calcification. This study has collected the CA2 deficiency causal missense mutations and assessed their pathogenicity using diverse computational programs. The 3D prote...
Virtual identification of novel peroxisome proliferator-activated receptor (PPAR) α/δ dual antagonist by 3D-QSAR, molecu...
Published in Journal of biomolecular structure & dynamics
The therapeutic potential of PPARs antagonists extends beyond diabetes. PPARs antagonists represent a new drug class that holds promise as a broadly applicable therapeutic approach for cancer treatment. Thus, there is a strong need to develop a rational design strategy for creating PPARs antagonists. In this study, three-dimensional quantitative st...
Sulfonamide phenylalanine (SPA) series of analogues as an antibacterial, antifungal, anticancer agents along with p53 tu...
Published in Journal of biomolecular structure & dynamics
A series of N-[1-benzyl-2-oxo-2-substituted(ethyl)] benzene/p-toluene sulfonamide (K1-K12) are synthesized. Structure of the synthesized analogues has been confirmed by FT-IR, 1H & 13C NMR and ESI-MS spectroscopic techniques. All the synthesized analogues (K1-K12) have also been examined for their in-vitro antibacterial and antifungal activities. C...
Theoretical insight into the multiple interactions of quinazoline inhibitors with breast cancer resistance protein (BCRP...
Published in Journal of biomolecular structure & dynamics
Communicated by Ramaswamy H. Sarma.
