AIM Platelets plays a central role in hemostatic processes and consequently are similarly involved in pathological processes, such as arterial thrombosis and atherosclerosis. Herein we described the synthesis, antiplatelet profile and structure-activity relationship (SAR) of a new series of N'-substitutedphenylmethylene-1H-pyrazolo[3,4-b]pyridine-carbohydrazide derivatives (3a-3k). METHODS Th...

Quorum sensing (QS) is a process of cell-cell communication in bacteria by the use of signalling molecules that bind to the receptor protein and directly or indirectly affect transcription and translation. QS proteins may be used as a drug target for the inhibition of signalling pathway to control bacterial cell population. In present study the QS protein LasR of Pseudomonas aeruginosa was used...

Capsazepine, an antagonist of capsaicin, is discovered by the structure and activity relationship. In previous studies it has been found that capsazepine has potency for immunomodulation and anti-inflammatory activity and emerging as a favourable target in quest for efficacious and safe anti-inflammatory drug. Thus, a 2D quantitative structural activity relationship (QSAR) model against target ...

GSK5182 (4) is currently one of the lead compounds for the development of estrogen-related receptor gamma (ERRγ) inverse agonists. Here, we report the design, synthesis, pharmacological and in vitro absorption, distribution, metabolism, excretion, toxicity (ADMET) properties of a series of compounds related to 4. Starting from 4, a series of analogs were structurally modified and their ERRγ inv...

Tuberculosis, a pandemic disease is caused by Mycobacterium tuberculosis (Mtb). DNA polymerase III encoded by DnaE2 of Mtb is specifically required for its survival in vivo, and hence can be considered to be a potential drug target. Amino acid sequence analysis of the MtbDnaE2 and its human counterpart does not show any significant similarity. Therefore, a 3D model of the MtbDnaE2 was generated...

Let D be an unbounded domain in R with d ≥ 3. We show that if D contains an unbounded uniform domain, then the symmetric reflecting Brownian motion (RBM) on D is transient. Next assume that RBM X on D is transient and let Y be its time change by Revuz measure 1D(x)m(x)dx for a strictly positive continuous integrable function m on D. We further show that if there is some r > 0 so that D \ B(0, r...

Deficiencies in the early ADMET (absorption, distribution, metabolism, elimination, and toxicity) information on drug candidates extract a significant economic penalty on pharmaceutical firms. We have developed a microscale cell culture analog (microCCA) device that can potentially provide better, faster, and more efficient prediction of human and animal responses to a wide range of chemicals. ...

ABSTRACT. The inhibition of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) and papain-like (PLpro) prevents viral multiplications. Molecular docking, absorption, distribution, metabolism, excretion, toxicity (ADMET) studies pyrazole-indole molecules 6a, b, Schiff bases 8a, pyrazolo[1,5-a]pyrimidines 10a, b were performed done. Based on the molecular docking st...

The epidermal growth factor receptor (EGFR) sensitivity to tyrosine kinase inhibitors gefitinib and erlotinib-activated mutants is common in non-small cell lung cancer. An in-silico screening study of quinazolines pyridopyrimidines against the wild-type (WT) mutation EGFR was conducted, employing several computational approaches such as covalent docking molecular dynamics simulation followed by...