Inventi Rapid - Molecular Modeling
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Journal Scope:
Quarterly published in print and online ‘Inventi Rapid/Impact: Molecular Modeling’ publishes high quality unpublished as well as high impact pre-published research and reviews catering to the needs of researchers and professionals. The journal includes all aspects of molecular modeling and computational chemistry, including study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, QSAR, structure-activity and structure-property relationships, database mining, and compound library design.
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CYCLOOXYGENASE-2 INHIBITORY POTENTIALS OF DECAHYDROPHENANTHREN-ONE DERIVATIVES: IN-SILICO INDUCED-FIT DOCKING STUDY
Various inflammatory mediators implicated in the pathological process include prostaglandins (PG), thromboxanes and leukotrienes. The production of various PG is directed by the coordinated activity of eicosanoid forming enzymes named cyclooxygenase (COX). However, they are not devoid of gastrointestinal effects entirely and their use (like all NSAIDs) has been associated with a higher risk of str...
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5,5-DIMETHYL-DECAHYDRO-5H-BENZO[H]NAPHTHO[1,2-C] CHROMENE DERIVATIVES AS 5-LIPOXYGENASE INHIBITORS: IN-SILICO DOCKING STUDY
5-LOX is predominantly involved in the inflammatory and allergic reactions as it facilitates the synthesis of the more potent inflammatory mediator; leukotrienes (LTs). In several human ailments like psoriasis, asthma, rheumatoid arthritis, colitis ulcerosa and allergic rhinitis, a very high level of LTs have been observed. The best way of reducing the inflammation is the complete termination of L...
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IN-SILICO INDUCED-FIT DOCKING STUDY OF SOME DECAHYDROPHENANTHREN-ONE DERIVATIVES AS POTENTIAL 5-LOX INHIBITORS
5-LOX play a pivotal role in the synthesis of leukotrienes (LTs) which is a potent inflammatory mediator. The strategies for the control of inflammatory responses involved inhibition of the 5-LOX which will directly inhibit the LTs production, thereby resulting in complete management of disease like asthma, allergic rhinitis, psoriasis, rheumatoid arthritis and colitis ulcerosa. The existing inter...
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SUBSTITUTED CHROMENE DERIVATIVES AS AEROMONAS HYDROPHILA DNA GYRASE INHIBITOR: MOLECULAR DOCKING STUDIES AND THEORETICAL INVESTIGATIONS
Aeromonas hydrophila is an emerging human pathogen which caused serious health problem regularly around the globe. The pathogen is common to seafood and fresh flowing, stagnant and brackish water. It is associated with hemorrhagic septicemia in cold-blooded animals including fish, reptiles and amphibians. The A. hydrophila bacterial DNA gyrase is the most validated intracellular anti-bacterial dru...
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THEORETICAL INVESTIGATIONS OF SOME SUBSTITUTED CHROMENE DERIVATIVES AS ESCHERICHIA COLI FATTY ACID METABOLISM PROTEIN (FADR) INHIBITORS
Most varieties of E. coli are harmless or cause relatively brief diarrhea. In contrast, the other strains that cause intestinal sickness. In E. coli, a number of anti-microbial targets have been identified by the researchers, from which fatty acid metabolism protein (FadR) is an emerging and attractive biological target to develop drug candidates. The FadR protein of E. coli has been shown to play...
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COMPREHENSIVE PHARMACOKINETICS PROPERTIES PREDICTION OF SOME 5,5-DIMETHYL-DECAHYDRO-5H-BENZO[H]NAPHTHO[1,2-C] CHROMENE DERIVATIVES
In the previous studies, the role of two molecules of 5,5-dimethyl-decahydro-5H-benzo[h]naphtho[1,2-c]chromene; (6aS,6bR,8aR,10R,12bR)- 10,14-dihydroxy-5,5-dimethyl-6,6a,6b,7,8,8a,9,10,11,12b-decahydro -5H-benzo[h] naphtho[1,2-c] chromene-8a-carbaldehyde (1) and (6aR,6bS,8aR,10R,12bR,14aR)-8a-acetyl-10-hydroxy-5,5-dimethyl-6,6a,7,8,8a,9,10,11,12b, 14a-decahydro-5H-benzo[h]naphtho[1,2-c]chromen-14(...
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