Essay Example on Computational chemistry is a branch of Theoretical chemistry

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Computational chemistry is a branch of Theoretical chemistry that uses a digital computation to model systems of chemical interest The increasing power and availability of computers and the simultaneous development of well tested and reliable theoretical methods The one of the computational chemistry as an adjunct to experimental research as increased rapidly Calculation ranging from few seconds to many hours of computer time can serve as a guide to include less favourable reaction or unstable products In addition advantage has taken to select more fruitful procedures through many possible ways in addition to modelling which enables the researcher to examine them on a scale of space or time yet immeasurable by experimental techniques Thus computational chemistry yield information which may not be experimentally available Computational chemistry refers to the application of tools of information technology for storage visualization interpretation retrieval and acquisition of chemical data In this book I had carried out the Quantitative Structure-Activity Relationship QSAR and docking studies of the derivatives of anti-tuberculosis agent PA 824 and had initiated an attempt to develop a successful model by Quantitative Structure-Activity Relationship techniques


These techniques were used to develop correlation between biological activity and physicochemical properties of a set of molecules The limiting factor in the development of QSARs is the availability of high quality experimental data In QSAR analysis it is imperative that the input data be both accurate and precise to develop a meaningful model Docking is a method which predicts the preferred orientation of the ligand to the receptor when bound to each other form a stable complex The scoring functions may useful in predicting the binding affinity between the ligand to the receptor Computational tools in chemistry such as Chemsketch Marvinsketch PASS OSIRIS and Molinspiration Autodock and LAZAR has been used during the course of the book It is presumed that the results presented will be yet another drop in the ocean of knowledge in medicinal chemistry The treatment of MDR TB is characterized by relatively less effective poorly tolerated and expensive drugs that may need to be administered for years Equally inadequate is the treatment available for latent TB infection It has been estimated that 2 billion individuals are infected with M tuberculosis so there is an enormous human reservoir of the infecting organism 


The currently recommended treatment for latent TB infection is isoniazid given for 6 9 months Because of the long duration of this therapy and the potential toxicities of isoniazid there is a major compliance problem associated with the treatment regimen Although new drugs are needed to shorten the duration of treatment of latent TB infection the safety profile for these drugs must be excellent because most patients with latent infection are destined never to experience activation of their TB Therefore the need for newer more effective drugs that can achieve multiple goals in improving TB control is pressing Treatment of active disease needs to be shortened and simplified TB drug regimens should not interfere with the administration of antiretroviral agents Markedly improved therapy is needed for the treatment of MDR TB and XDR TB and the treatment of latent TB infection needs to be dramatically shortened Here in this book a number of derivatives of an antitubercular agent PA 824 are evaluated using computational tools with a view to establish its structure activity relationship PA 824 is an exciting candidate for the treatment of tuberculosis and it is bactericidal against replicating and non growing Mycobacterium tuberculosis 



The scope of this book on the derivatives of PA 824 may help to finding more active antitubercular agent than PA 824 Basics of QSAR Tuberculosis TB Tuberculosis continues to be a major public health problem throughout the world particularly in the developing countries Nearly one third of the global population two billion people is infected with Mycobacterium tuberculosis and is at risk of developing the disease More than eight million people develop active tuberculosis every year and about two million die of the disease It is the leading cause of death due to a single infectious agent among adults Tuberculosis is an infectious disease caused by the bacillus Mycobacterium tuberculosis and occasionally by Mycobacterium bovis and Mycobacterium africanum Tuberculosis commonly affects the lungs but it can affect any other organ in the body The bacteria that cause tuberculosis usually spread through air When patient with infectious pulmonary tuberculosis coughs sneezes or laughs bacilli are expelled into the air in the form of tiny droplets 



These droplets dry up rapidly to form droplet nuclei and may remain suspended in the air for several hours Adequate through and through ventilation removes and dilutes these droplet nuclei and direct sunlight quickly kills the bacilli but they can survive in the dark for several days When a healthy person inhales these droplet nuclei containing the tubercle bacilli he she may become infected Risk of infection an individual's risk of infection depends on the extent of exposure to an infectious source and susceptibility of the individual to infection The risk of infection is therefore high in a person who has close prolonged exposure to a person with sputum smear positive pulmonary TB The risk of transmission of infection from sputum smear negative pulmonary TB is low and with extra pulmonary TB still lower Tuberculosis develops in two stages The first stage occurs when the tubercle bacilli form an infectious source enter the body of an individual but remain dormant without causing disease and is called tuberculous infection The second stage is when the infected individual actually develops the disease and is called tuberculosis or tuberculosis disease



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