The urgent need of neuraminidase inhibitors (NI) has provided an impetus for understanding the structure requisite at molecular level. Our search for selective inhibitors of neuraminidase has led to the identification of pharmacophoric requirements at various positions around acyl thiourea pharmacophore. The main objective of present study is to develop selective NI, with least toxicity and dru...

objective(s): tyrosinase is a key enzyme in pigment synthesis. overproduction of melanin in parts of the skin results in hyperpigmentation diseases. this enzyme is also responsible for the enzymatic browning in fruits and vegetables. thus, its inhibitors are of great importance in the medical, cosmetic and agricultural fields. materials and methods: a series of twelve kojic acid derivatives wer...

Three-dimensional quantitative structure activity relationship (3D QSAR) analysis was carried out on a et of 56 N,N'-diarylsquaramides, N,N'-diarylureas and diaminocyclobutenediones in order to understand their antagonistic activities against CXCR2. The studies included comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). Models with good ...

Background: Interleukin-1 receptor antagonist (IL-1Ra) also known as Anakinra is a of IL-1 especially IL-1β. IL-1β increased in infected COVID-19 patient groups. This study aimed that the IL-1Ra contained Conditioned Medium Wharton’s Jelly Mesenchymal Stem Cells (CM-WJMSCs) has potential to inhibit which one cytokine storms occur COVID patients through an in-silico approach. Objective: aims det...

A set of Xanthohumol derivatives were selected and molecular docking studies of these ‎compounds on thioredoxin reductase were conducted. Based on new structural patterns using in ‎silico-screening study, new potent lead compounds were designed. The results due to validated ‎docking protocols lead to find that Thr58, Gly57, Gly21, Asp334, Glu163, Ala130, IIe332, ‎Val44 and Gly132 are the main a...

introduction: omp31 is animmunodominant and protective antigen conserved in brucella species and a good candidate for vaccine design. material & methods: the present study aimed at in silico design of the truncated omp31 (tomp31) using bioinformatic tools and to express the selected form in escherichia coli (e. coli) results and conclusion: various bioinformatically calculated scores for the mo...

Vagal nerve activity has been known to play a crucial role in the induction and maintenance of atrial fibrillation (AF). However, it is unclear how the distribution and concentration of local acetylcholine (ACh) promotes AF. In this study, we investigated the effect of the spatial distribution and concentration of ACh on fibrillation patterns in an in silico human atrial model. A human atrial a...

The urgent need of neuraminidase inhibitors (NI) has provided an impetus for understanding the structure requisite at molecular level. Our search for selective inhibitors of neuraminidase has led to the identification of pharmacophoric requirements at various positions around acyl thiourea pharmacophore. The main objective of present study is to develop selective NI, with least toxicity and dru...