Rational drug design

Part 2 book "Pharmaceutical design and development" includes content: Rational design of drugs based on molecular structure, nucleic acid therapies, transgenic animal models, diagnostic applications of biotechnology, future prospects.

104p muasambanhan10 03-04-2024 3 2   Download

Profiling the somatic mutations of genes which may inform about tumor evolution, prognostics and treatment is becoming a standard tool in clinical oncology. Commercially available cancer gene panels rely on manually gathered cancer-related genes, in a “one-size-fits-many” solution.

9p vioraclene 31-03-2024 3 2   Download

Part 2 book "Chemical engineering in the pharmaceutical industry" includes content: Drug solubility and reaction thermodynamics, thermodynamics and relative solubility prediction of polymorphic systems, toward a rational solvent selection for conformational polymorph screening, quality by design for analytical methods, multivariate analysis for pharmaceutical development

422p muasambanhan08 01-03-2024 2 0   Download

Ebook "Applied bioinformatics: An introduction" introduces readers to the basic principles of bioinformatics and the practical application and utilization of computational tools, without assuming any prior background in programming or informatics. It provides a coherent overview of the complex field and focuses on the implementation of online tools, genome databases and software that can benefit scientists and students in the life sciences.

297p tachieuhoa 28-01-2024 7 2   Download

The discovery of enzyme targeting inhibitors is a popular area of drug research. Biological activities of the compounds bearing phenol and heteroaryl groups make them popular groups in drug design targeting important enzymes such as acetylcholinesterase (AChE, E.C.3.1.1.7) and carbonic anhydrases (CAs, EC 4.2.1.1). The compounds 2 and 4 were found potent AChE inhibitors with the Ki values of 22.13 ±1.96 nM and 23.71 ±2.95 nM, respectively, while the compounds 2 (Ki = 8.61 ±0.90 nM, on hCA I) and 1 (Ki = 8.76 ±0.84 nM, on hCA II) had considerable CAs inhibitory potency.

10p tudichquannguyet 29-11-2021 10 1   Download

The correct determination of protein–protein interaction interfaces is important for understanding disease mechanisms and for rational drug design. To date, several computational methods for the prediction of protein interfaces have been developed, but the interface prediction problem is still not fully understood.

23p viconnecticut2711 28-10-2020 18 1   Download

In the rational drug design process, an ensemble of conformations obtained from a molecular dynamics simulation plays a crucial role in docking experiments. Some studies have found that Fully-Flexible Receptor (FFR) models predict realistic binding energy accurately and improve scoring to enhance selectiveness.

16p viconnecticut2711 28-10-2020 17 0   Download

The increased multidrug resistance among antimalarial drugs produces the urgency of potent anti malarial to combat resistant malaria and the malaria burden worldwide. The protein which may prevent the growth or transmission of malaria parasite may be the great target for rational drug designing.

13p vijiraiya2711 27-05-2020 7 1   Download

A critical appraisal of the current strategies for the synthesis of enantiopure drugs is presented, along with a systematic background for the computational design of stereoselective porous polymers. These materials aim to achieve the enantiomeric excess of any chiral drug, avoiding the racemic separation.

6p vijiraiya2711 27-05-2020 13 0   Download

Quantitative structure-activity relationship and molecular docking studies were carried out on a series of quinazolinonyl analogues as anticonvulsant inhibitors. Density Functional Theory (DFT) quantum chemical calculation method was used to find the optimized geometry of the anticonvulsants inhibitors. Four types of molecular descriptors were used to derive a quantitative relation between anticonvulsant activity and structural properties. The relevant molecular descriptors were selected by Genetic Function Algorithm (GFA).

11p kequaidan1 16-11-2019 16 1   Download

(bq) part 2 book “designing multi-target drugs” has contents: the discovery of lapatinib; identification and optimization of dual pi3k mtor inhibitors; discovery of hdac inhibiting multi target inhibitors; discovery of the anti psychotic drug, ziprasidone; the rational design of triple reuptake inhibitors for the treatment of depression,… and other contents.

212p dien_vi09 27-10-2018 21 2   Download

Alzheimer’s disease and Creutzfeldt–Jakob disease are the best-known examples of a group of diseases known as the amyloidoses. They are char-acterized by the extracellular deposition of toxic, insoluble amyloid fibrils. Knowledge of the structure of these fibrils is essential for understanding the process of pathology of the amyloidoses and for the rational design of drugs to inhibit or reverse amyloid formation.

12p dell39 27-03-2013 30 2   Download

Highly active, small-molecule furin inhibitors are attractive drug candidates to fend off bacterial exotoxins and viral infection. Based on the 22-residue, active Lys fragment of the mung bean trypsin inhibitor, a series of furin inhibitors were designed and synthesized, and their inhibitory activity towards furin and kexin was evaluated using enzyme kinetic analysis.

8p inspiron33 25-03-2013 46 4   Download

Pemetrexed is a novel folate-directed antimetabolite. It is "multitargeted" in that it inhibits the activity of several enzymes, including thymidylate synthetase, dihydrofolate reductase, and glycinamide ribonucleotide formyltransferase, thereby affecting the synthesis of both purine and pyrimidine nucleic acid precursors. To avoid significant toxicity to the normal tissues, patients receiving pemetrexed should also receive low-dose folate and vitamin B12 supplementation.

5p konheokonmummim 03-12-2010 66 3   Download

enzymes are powerful biological catalysts that are essential for the proper maintenance and propagation of any organism. these properties make them excellent candidates as therapeutic targets to combat diseases of either genetic or pathogenic origin. in this regard, one goal of molecular medicine is to develop and implement effective agents that can modulate the activity of various enzymes involved in essential biological pathways. the process of developing and characterizing these small molecules, i.e., rational drug design, often requires a priori knowledge of the enzyme in question....

29p sinh_30 27-09-2010 113 14   Download

We must be daring and search after Truth; even if we do not succeed in finding her, we shall at least come closer than we are at present (Galen AD 130-200) SYNOPSIS (CONTINUED) Surveillance studies and the reporting of spontaneous adverse reactions respectively determine the clinical profile of the drug and detect rare adverse events. Further trials to compare new medicines with existing medicines are also required.These form the basis of cost-effectiveness comparisons.

21p bigbaby87 03-09-2010 113 18   Download