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Exploring the Origin of Differential Binding Affinities of Human Tubulin Isotypes αβII, αβIII and αβIV for DAMA-Colchicine Using Homology Modelling, Molecular Docking and Molecular Dynamics
Tubulin isotypes are found to play an important role in regulating microtubule dynamics. The isotype composition is also thought to contribute in the development of drug resistance as tubulinExpand
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Conformational Preferences of Modified Nucleoside N(4)-Acetylcytidine, ac4C Occur at “Wobble” 34th Position in the Anticodon Loop of tRNA
Conformational preferences of modified nucleoside, N(4)-acetylcytidine, ac4C have been investigated using quantum chemical semi-empirical RM1 method. Automated geometry optimization using PM3 methodExpand
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Structure-based virtual screening, molecular docking, ADMET and molecular simulations to develop benzoxaborole analogs as potential inhibitor against Leishmania donovani trypanothione reductase
Abstract Visceral leishmaniasis (VL) is the most fatal form of leishmaniasis and it affects 70 countries worldwide. Increasing drug resistant for antileishmanial drugs such as miltefosine, sodiumExpand
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Febrifugine analogues as Leishmania donovani trypanothione reductase inhibitors: binding energy analysis assisted by molecular docking, ADMET and molecular dynamics simulation
Visceral leishmaniasis affects people from 70 countries worldwide, mostly from Indian, African and south American continent. The increasing resistance to antimonial, miltefosine and frequent toxicityExpand
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Interaction of microtubule depolymerizing agent indanocine with different human αβ tubulin isotypes
Tubulin isotypes are known to regulate the stability and dynamics of microtubules, and are also involved in the development of resistance against microtubule-targeted cancer drugs. Indanocine, aExpand
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Conformational Preferences of Modified Nucleoside N2-methylguanosine (m2G) and Its Derivative N2, N2-dimethylguanosine (m22G) Occur at 26th Position (Hinge Region) in tRNA
Conformational preferences of the modified nucleosides N2-methylguanosine (m2G) and N2, N2-dimethylguanosine (m22G) have been studied theoretically by using quantum chemical perturbativeExpand
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Conformational Preferences of Modified Nucleoside 5-Taurinomethyluridine, τm5U Occur at ‘wobble’ 34th Position in the Anticodon Loop of tRNA
Conformational preferences of hypermodified nucleoside 5-taurinomethyluridine 5′-monophoshate ‘p-τm5U’ (–CH2–NH2+–CH2–CH2–SO3−) have been investigated using semi-empirical RM1 method. AutomatedExpand
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Structural significance of hypermodified nucleic acid base hydroxywybutine (OHyW) which occur at 37th position in the anticodon loop of yeast tRNA(Phe).
Conformational preferences of hypermodified nucleic acid base hydroxywybutine (OHyW) have been studied using quantum chemical single point semi-empirical PM3 method. Automated geometry optimizationExpand
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Structural significance of modified nucleosides k2C and t6A present in the anticodon loop of tRNAIle
The structural significance of the hypermodified nucleosides lysidine (k2C) and N6-(N-threonylcarbonyl) adenosine (t6A) present in the anticodon loop of E. coli tRNAIle has not been studied in detailExpand
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Delineating the interaction of combretastatin A-4 with αβ tubulin isotypes present in drug resistant human lung carcinoma using a molecular modeling approach
Abstract Tubulin isotypes are known to regulate microtubule dynamic instability and contribute to the development of drug resistance in certain types of cancers. Combretastatin-A4 (CA-4) has a potentExpand
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