Modelling Programmes for Industrial Scale Drug Production

Modelling Programmes for Industrial Scale Drug ProductionDifferent modelling programs of the production of a drug on an industrial scale crystallizationCrystallisation is usually used for the split-up, purification and the creation stage in the chemical industries. It is one of the oldest and most crucial unit operations. Crystallisation is a applicatory method of gaining a chemical spunk that is concentrated. This concentrated chemical substance is in a devise that is nice and simple to handle. There ar assorted ways in which crystallisation could be carried out, such as melt, vapour and solution. However, recently melt has been the most popular one as there atomic number 18 great demands for it because of its good purification technique.Chemist always wants to get the chemicals they make as pure as possible and a good way of sublimate chemicals is to make crystals of them. When they atomic number 18 in solution, you bear have all sorts of impurities. But when they form crystals, the crystals the crystals contain much purer compounds than in the solutions. And the impurities ar left in the solution. Generally, the crystals are a very precise arrangement of molecules all the same fitting together. The impurity has a different shape so it doesnt fit in properly. Sometimes we get an impurity that is the wrong shape and we evict get rid of it. Each time we recrystallise it e.g. make some solution, form crystals, filter them out, re-dissolve them, and form more(prenominal) crystals. Each time we crystallise it we get a purer and purer compound. Sometimes in the old days people crystallised thousands of times to get something really pure. The problem is that when you have a solution even if you want to cool it down which is the standard way of getting crystals to form. The crystals cannot form unless you get it something tenuous for the first gear crystal to form around. Once the first one goes, the whole lot goes (Ssci-inc.com, 2014). There are thr ee following steps in which the development of a certain crystal for the duration of crystallisation process follows. The three following steps that it continues over are nucleation, crystal growth and Ostwald ripening. Embryos are created by the molecules of the substance combined, in the nucleation step. A macroscopic crystal can be created if the circumstances are for example if the embryo is allowed to reach a critical size cut as essence. However, the embryo will dissolve if the circumstance is such that it is not possible to reach the critical nuclear size. Crystallising substance can exist in more than one crystalline phase for example solvates or polymorphs. If thats the case then each stage will have its own circumstantial embryonic combined and nucleus. The different embryos in the supersaturated solution compete for solute molecules (Ssci-inc.com, 2014). The type of embryo that first reaches the critical nuclear size forms a nucleus for that particular proposition crys talline phase and hence enables that phase to grow into macroscopic crystals. Because of the time that is entangled in the competition for nucleation this step is controlled by kinetic considerations on condition that that the thermodynamic driving force for the formation of the crystallizing phase is favourable, i.e., G is negative (Ssci-inc.com, 2014).Drug DesignDrug design is sometimes referred to as rational drug design. This is the inventive process of finding unexampled medications based on the knowledge of a biological target. The drug is usually an organic delicate molecule that activates or inhibits the function of a biomolecule e.g. such as a protein, which in turn results in a therapeutic benefit to the patient. Drug design, in the most basic sense, involves the design of small molecules that are complementary in shape and charge to the bi molecular target with which they interact and therefore will baffle to it. Drug design often but not essentially relies on compute r modelling techniques. This type of modelling is often referred to as computer-aided drug design. Lastly, drug design that relies on the information of the three-dimensional coordinate of the bimolecular target is known as structure-based drug design. The phrase drug design is to some consequence a contradiction, but what is really meant by drug design is ligand design (i.e., design of a small molecule that will bind tightly to its target). Although modelling techniques for prediction of binding affinity are reasonably effective, there are many some another(prenominal) properties, e.g. such as bioavailability, lack of side effects, metabolic half-life, etcetera That first must be perfectd before a ligand can become a safe and efficient drug. These other characteristics are often difficult to optimize using rational drug design techniques (drug design, 2014).Typically a drug target is a key molecule involved in a particular metabolic or signalling pathway that is specific to a disease condition or pathology or to the infectivity or survival of a microbial pathogen. There are some methods that attempt to inhibit the functioning of the pathway in the diseased state by causing a key molecule to stop functioning.Drugs whitethorn be designed that bind to the active region and inhibit this main molecule. Another method may be to enhance the normal pathway by promoting specific molecules in the normal pathways that may have been affected in the diseased state. Also adding to that, these drugs should too be designed so as not to affect any other important off-target molecules or anti-targets that may be similar in appearance to the target molecule, since drug communications with off-target molecules may allow for to undesirable side effects. Sequence homology is frequently used to identify such risks (drug design, 2014). Most frequently, drugs are organic small molecules produced through chemical mixture, but biopolymer-based drugs, in any case known as biolo gics, which is produced through biological processes, are becoming gradually more common. In addition, mRNA-based gene silencing technologies may have therapeutic applications (drug design, 2014).There are two types of drug design one is Ligand based and the other Structure based drug design. Ligand based drug design is when you dont know the structure. On the other hand, structure based drug design is when you do know the structure.Methods of drug design2.1.1Ligand-basedLigand based drug design, which is also sometimes referred to as in consume drug design, depends on the information given of other molecules that attach to the biological object. A pharmacophore model can be derived by using these other molecules that attach to the biological object. A pharmacophore is a theoretical description for molecular features that are essential in order to obtain molecular recognition of ligand by a biological macromolecule, a very large molecule. This defines the minimum essential structura l features a molecule needs to have for it to attach to the object. In other words a model of the biological object can be built based on the information obtained of what attach to it and this model can also be used for designing new molecular objects that act together with the biological object. On the other hand, a quantitative structure activity relationship which correlation between calculated properties of molecules and their experimentally determined biological activity, can be derived. These quantitative structure activity relationships in turn can be used to predict the activity of new analogues (Ligand-based drug design, 2014).2.1.2Structure basedThe other method is called structure-based drug design. Structure based drug design, which is also referred to as direct drug design, depends on the information given about the three dimensional structure of the biological object gained from methods such as x-ray crystallography or proton magnetic resonance spectroscopy. If an expe rimental structure of an object is not available then it can be possible to make a homology model of the object based on the experimental structure of a related protein. Using the structure of the biological object candidate drugs that are predicted to attach to the high affinity and selectivity to the object can be designed using interactive graphics and the intuition of a medicinal chemistry or various automated computational procedures to suggest new drug candidates. The knowledge about the structural dynamics and electronic properties about ligands increased with more information concerning three dimensional structures of bimolecular objects. Current methods for structure based drug design can be divided roughly into two categories.Fragment basedFragment based drug design involve Identifying low molecular weight compounds that weakly attach to a biological object macromolecule and will then be modified or connected to yield potent inhibitors. The specificity of these low diffic ulty and low affinity molecules has rarely been discussed in the writings (Ncbi.nlm.nih.gov, 2014).computational drug designDrugs and associated biologically active molecules can be studied, improved and discovered by using computational chemistry in computer-aided drug design. In computer-aided drug design the most important declare oneself is to predict if a certain molecule will attach to an object and if that is the case then how strongly does it attach. Often molecular dynamics or molecular mechanics are mostly used to predict the conformation of the small molecule and to model conformational changes in the biological object that might occur when the small molecule attach to it. An estimation of the binding affinity can also be obtained by the use of molecular mechanics methods. Likewise, information based gain ground function can also be used in order to obtain binding affinity predictions (Young, 2009).The methods mentioned use statistical techniques such as one-dimensiona l regression, neural nets, machine learning, etc. This is used in order to derive estimated binding affinity equations by adding experimental affinities to computationally derived communication energies among the object and the molecule. If it is possible, the computational method will succeed in estimating affinity before a compound is fused. Therefore, in principle, just a single compound is needed to fuse. This is more efficient and will save a lot of time and money. However, the current computational methods available are not as perfect yet. At its surpass the computational methods gives just qualitatively accurate approximations of affinity. At the moment it still requires a few repetition of design, fusion and tests until a desired prime drug is found (Young, 2009).List of referenceSsci-inc.com. 2014. Crystallization Impact on the Nature and Properties of the Crystalline Product. online functional at http//www.ssci-inc.com/Information/RecentPublications/ApplicationNotes/Crys tallizationImpact/tabid/138/Default.aspx Accessed 8 Mar 2014.Drug design. 2014. e-book Available through strbio.biochem.nchu.edu.tw https//www.google.co.uk/url?sa=trct=jq=esrc=ssource=webcd=3cad=rjauact=8ved=0CEIQFjACurl=http//strbio.biochem.nchu.edu.tw/classes/special%20topics%20biochem/course%20ppts/course3.pdfei=b1YnU4D9BPC00QXdooHIDgusg=AFQjCNHxw8n3fRX0CfwB5yUQ9JXkts-vgA Accessed 17 Mar 2014.Ligand-based drug design. 2014. e-book Available through strbio.biochem.nchu.edu.tw https//www.google.co.uk/url?sa=trct=jq=esrc=ssource=webcd=3cad=rjauact=8ved=0CEIQFjACurl=http//strbio.biochem.nchu.edu.tw/classes/special%20topics%20biochem/course%20ppts/course3.pdfei=b1YnU4D9BPC00QXdooHIDgusg=AFQjCNHxw8n3fRX0CfwB5yUQ9JXkts-vgA Accessed 17 Mar 2014.Young, D. C. 2009. Computational drug design. Hoboken, N.J. Wiley.Ncbi.nlm.nih.gov. 2014. Fragment based drug design from experimental Curr Med Chem. 2012 PubMed NCBI. online Available at http//www.ncbi.nlm.nih.gov/pubmed/22934764 Accessed 18 M ar 2014.