Tuberculosis is thought to have infected one-third of the world’s population and antibiotic resistance is a growing problem in multi-drug-resistant tuberculosis which is caused by Mycobacterium tuberculosis (MTB). It...Tuberculosis is thought to have infected one-third of the world’s population and antibiotic resistance is a growing problem in multi-drug-resistant tuberculosis which is caused by Mycobacterium tuberculosis (MTB). It has been reported that Mycobacterial cell walls are characterized by high DAP (diaminopimelic acid) content—an intermediate of the (S)-lysine biosynthetic pathway. Hence, the Lysine/DAP biosynthetic pathway is a promising target because of its role in cell wall and amino acid biosynthesis. In this study we performed a molecular docking analysis of a novel antibacterial isolated from Streptomyces sps. 201 against dihydrodipicolinate synthase (DHDPS) enzyme of Mycobacterium tuberculosis. The docking studies suggest that the novel molecule binds at active site LYS 171 forming a cleft and at other potential ligand binding site exhibiting all the major interactions such as hydrogen bonding, hydrophobic interaction and electrostatic interaction with (THR55, TYR143, ARG148, LYS171, VAL257 and GLY256) residues.展开更多
Hsp90 is a major protein involved in the stabilization of various proteins in cancer cells.The present investigation focused on the molecular docking simulation studies of flavanols as inhibitors of Hsp90 at the high ...Hsp90 is a major protein involved in the stabilization of various proteins in cancer cells.The present investigation focused on the molecular docking simulation studies of flavanols as inhibitors of Hsp90 at the high affinity adenosine triphosphate（ATP）binding site and analyzed absorption,distribution,metabolism,excretion and toxicity（ADME-toxicity）.The molecular docking analysis revealed that the flavanols showed competitive inhibition with ATP molecule at the active site and enhanced pharmacological parameters.展开更多
Serum albumin is a globular protein which is most abundant in human that binds remarkably with wide range of drugs.A reliable prediction of protein and drug binding at the atomic level by optical spectroscopy and mole...Serum albumin is a globular protein which is most abundant in human that binds remarkably with wide range of drugs.A reliable prediction of protein and drug binding at the atomic level by optical spectroscopy and molecular modeling methods provides the basis for the design of new drug compounds.In the current study,A newly synthesized 3-(1-Phenylsulfonyl-2-methylindol-3-ylcarbonyl)propanoic acid(PA)which has a antifungal and anti bacterial effects also plays vital role for the nutrition,micro biome and physiology triangle.It has been reported that 90%of PA quantity is metabolized by the liver and the rest is transported into the peripheral blood,since PA has binding characteristics,understanding pharmacokinetic mechanism of the drug is important.In this regard,the binding of PA-Bovine Serum Albumin(BSA)was investigated by UV-Vis,fluorescence spectroscopy and molecular docking studies.From the experimental and modeling studies it is observed that PA could bind BSA through the hydrophobic force,and hydrogen bonding.The current study reveals that the optical spectroscopy and molecular modeling techniques could be effectively used to study the design of new drug and understanding their pharmacokinetics.展开更多
In this study,antimicrobial investigations for the efficiently synthesized biocompatible Phloroglucinol Succinic acid(PGSA)dendrimer with anionic surfaces were performed using broth dilution method against a Gram-posi...In this study,antimicrobial investigations for the efficiently synthesized biocompatible Phloroglucinol Succinic acid(PGSA)dendrimer with anionic surfaces were performed using broth dilution method against a Gram-positive bacterium(Staphylococcus aureus),a Gram-negative bacterium(Escherichia coli)and a fungal human pathogen(Candida albicans)to determine the minimal inhibitory concentration(MIC)value.Additionally,fluorescence and UV absorbance spectroscopy techniques were used to monitor the release of intracellular materials from the pathogens owing to anionic dendrimers.The exact binding sites of this dendrimer on these pathogens by molecular modelling studies motivated us to report this nanocarrier as a new antimicrobial agent.展开更多
文摘Tuberculosis is thought to have infected one-third of the world’s population and antibiotic resistance is a growing problem in multi-drug-resistant tuberculosis which is caused by Mycobacterium tuberculosis (MTB). It has been reported that Mycobacterial cell walls are characterized by high DAP (diaminopimelic acid) content—an intermediate of the (S)-lysine biosynthetic pathway. Hence, the Lysine/DAP biosynthetic pathway is a promising target because of its role in cell wall and amino acid biosynthesis. In this study we performed a molecular docking analysis of a novel antibacterial isolated from Streptomyces sps. 201 against dihydrodipicolinate synthase (DHDPS) enzyme of Mycobacterium tuberculosis. The docking studies suggest that the novel molecule binds at active site LYS 171 forming a cleft and at other potential ligand binding site exhibiting all the major interactions such as hydrogen bonding, hydrophobic interaction and electrostatic interaction with (THR55, TYR143, ARG148, LYS171, VAL257 and GLY256) residues.
文摘Hsp90 is a major protein involved in the stabilization of various proteins in cancer cells.The present investigation focused on the molecular docking simulation studies of flavanols as inhibitors of Hsp90 at the high affinity adenosine triphosphate（ATP）binding site and analyzed absorption,distribution,metabolism,excretion and toxicity（ADME-toxicity）.The molecular docking analysis revealed that the flavanols showed competitive inhibition with ATP molecule at the active site and enhanced pharmacological parameters.
基金supported by the Board of Research in Nuclear Sciences,Department of Atomic Energy,Government of India,Project no.2009/34/38/BRNS/3206.
文摘Serum albumin is a globular protein which is most abundant in human that binds remarkably with wide range of drugs.A reliable prediction of protein and drug binding at the atomic level by optical spectroscopy and molecular modeling methods provides the basis for the design of new drug compounds.In the current study,A newly synthesized 3-(1-Phenylsulfonyl-2-methylindol-3-ylcarbonyl)propanoic acid(PA)which has a antifungal and anti bacterial effects also plays vital role for the nutrition,micro biome and physiology triangle.It has been reported that 90%of PA quantity is metabolized by the liver and the rest is transported into the peripheral blood,since PA has binding characteristics,understanding pharmacokinetic mechanism of the drug is important.In this regard,the binding of PA-Bovine Serum Albumin(BSA)was investigated by UV-Vis,fluorescence spectroscopy and molecular docking studies.From the experimental and modeling studies it is observed that PA could bind BSA through the hydrophobic force,and hydrogen bonding.The current study reveals that the optical spectroscopy and molecular modeling techniques could be effectively used to study the design of new drug and understanding their pharmacokinetics.
基金funding agency,Board of Research in Nuclear Science(BRNS,Ref.No.2009/38/BRNS/3206),Govt.of India for providing the fellowship.
文摘In this study,antimicrobial investigations for the efficiently synthesized biocompatible Phloroglucinol Succinic acid(PGSA)dendrimer with anionic surfaces were performed using broth dilution method against a Gram-positive bacterium(Staphylococcus aureus),a Gram-negative bacterium(Escherichia coli)and a fungal human pathogen(Candida albicans)to determine the minimal inhibitory concentration(MIC)value.Additionally,fluorescence and UV absorbance spectroscopy techniques were used to monitor the release of intracellular materials from the pathogens owing to anionic dendrimers.The exact binding sites of this dendrimer on these pathogens by molecular modelling studies motivated us to report this nanocarrier as a new antimicrobial agent.
