IN SILICO STUDIES OF (S)-2-AMINO-4-(3,5-DICHLOROPHENYL) BUTANOIC ACID AGAINST LAT1 AS A RADIOTHERANOSTIC AGENT OF CANCER
نویسندگان
چکیده
Objective: This study aims to obtain a good activity of radiotheranostic kit for cancer which is built by combining (S)-2-amino-4-(3,5-dichlorophenyl) butanoic acid (ADPB) with various bifunctional chelators.
 Methods: was conducted through in silico method that consists molecular docking simulation using AutoDock 4 as well ADMET prediction vNN-ADMET and Pre-ADMET. Six chelators (i.e. CTPA, DOTA, H2CB-TE2A, H2CB-DO2A, NOTA, TETA) were conjugated ADPB carrier molecule further analyzed prediction.
 Results: The results showed the ADPB-NOTA has best affinity Gibbs free energy (ΔG) of-7.68 kcal/mol an inhibition constant 2.36 µM its ability bind gating residue LAT1 (ASN258) hydrogen interactions. Besides that, compound ADME profile predicted be safe human use.
 Conclusion: most prospective candidate used agent.
منابع مشابه
Synthesis and Antimicrobial Evaluation of New (4-Oxo-thiazolidinyl)quinazolin-4(3H)ones of 2-[(2,6-Dichlorophenyl)amino]phenylacetic acid
Synthesis of 2-[2-(2,6-dichlorophenyl)amino]phenylmethyl-3-[4-(2-substitutedphenyl-4-oxo-thiazolidinyl)aryl]-6-bromo quinazolin-4(3H)ones VIa-j have been achieved from the starting material 2-[(2,6-dichlorophenyl)amino] phenylacetic acid I to benzoxazine III, Further reaction with p-phenylindiamine and substituted aromatic aldehyde gave 2-[2-(2,6-dichlorophenyl)amino]phenyl methyl-3-(4-aminoary...
متن کاملSynthesis and Antimicrobial Evaluation of New (4-Oxo-thiazolidinyl)quinazolin-4(3H)ones of 2-[(2,6-Dichlorophenyl)amino]phenylacetic acid
Synthesis of 2-[2-(2,6-dichlorophenyl)amino]phenylmethyl-3-[4-(2-substitutedphenyl-4-oxo-thiazolidinyl)aryl]-6-bromo quinazolin-4(3H)ones VIa-j have been achieved from the starting material 2-[(2,6-dichlorophenyl)amino] phenylacetic acid I to benzoxazine III, Further reaction with p-phenylindiamine and substituted aromatic aldehyde gave 2-[2-(2,6-dichlorophenyl)amino]phenyl methyl-3-(4-aminoary...
متن کامل2-(4-Ethoxybenzylidene)butanoic acid
In the crystal structure of the title compound, C(13)H(16)O(3), dimers are formed due to inter-molecular O-H⋯O hydrogen bonding. There exists an intra-molecular C-H⋯O hydrogen bond which forms a five-membered ring. There is also present a C-H⋯π inter-action between a methyl CH group of an ethyl group and the centroid of the aromatic ring.
متن کاملthe effectiveness of strategy-based instruction in teaching english as a second or foreign language: a meta-analysis of experimental studies
a large number of single research studies on the effects of strategy-based instruction (sbi) in teaching english as a foreign or second language has been conducted so far. however, the lack of a comprehensive meta-analysis targeting the effectiveness of english language sbi is observed. moreover, the findings of experimental studies regarding the context of the english language, proficiency lev...
Voltammetric Determination of Cysteine (2-amino-3-mercaptopropanoic acid, CySH) by Means of 4 4'-biphenol as a Homogeneous Mediator
In the present research, 4, 4'-biphenol was used as a homogeneous mediator for determining cysteine (CySH) on a Glassy Carbon Electrode (GCE). To describe the electrochemical properties of 4,4'-biphenol and to examine its electrocatalytic impacts on cysteine oxidation, both Cyclic Voltammetry (CV) and Linear Sweep Voltammetry (LSV) were employed. Our findings revealed that 4,4'-biphenol could s...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: International Journal of Applied Pharmaceutics
سال: 2021
ISSN: ['0975-7058']
DOI: https://doi.org/10.22159/ijap.2021.v13s4.43868