99mTc-Luteolin: Radiolabeling, In Silico ADMET and Biological Evaluation as a Natural Tracer Tumor imaging

In the context of an increased incidence of invasive fungal diseases, there is an imperative need of new antifungal drugs with improved activity and safety profiles. A novel series of acylhydrazones bearing a 1,4-phenylene-bisthiazole scaffold was designed based on an analysis of structures known to possess anti-Candida activity obtained from a literature review. Nine final compounds were synthesized and evaluated in vitro for their inhibitory activity against various strains of Candida spp. The anti-Candida activity assay revealed that some of the new compounds are as active as fluconazole against most of the tested strains. A molecular docking study was conducted in order to evaluate the binding poses towards lanosterol 14α-demethylase. An in silico ADMET analysis showed that the compounds possess drug-like properties and represent a biologically active framework that should be further optimized as potential hits.

Download Full-text

Synthesis, Biological Evaluation and Molecular Docking Studies of Novel Di-hydropyridine Analogs as Potent Antioxidants

Current Topics in Medicinal Chemistry ◽

10.2174/1568026619666191105100959 ◽

2019 ◽

Vol 19 (29) ◽

pp. 2676-2686 ◽

Cited By ~ 1

Author(s):

Saddala Madhu Sudhana ◽

Pradeepkiran Jangampalli Adi

Keyword(s):

Molecular Docking ◽

In Silico ◽

Docking Studies ◽

Biological Evaluation ◽

Binding Energies ◽

Molecular Docking Studies ◽

Metal Chelating ◽

In Silico Admet ◽

Dpph Method

Aims: The aim of this study is to synthesize, characterize and biological evaluation of 3-ethyl 5- methyl2-(2-aminoethoxy)-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate derivatives. Background: An efficient synthesis of two series of novel carbamate and sulfonamide derivatives of amlodipine, 3-ethyl 5-methyl 2-(2-aminoethoxy)-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (amlodipine) 1 were chemical synthesized process. Materials & Methods: In this process, various chloroformates 2(a-e) and sulfonyl chlorides 4(a-e) on reaction with 1 in the presence of N,N–dimethylpiperazine as a base in THF at 50-550 oC, the corresponding title compounds 3(a-e) and 5(a-e) in high yields. Furthermore, the compounds 3(a-e) and 5(a-e) were evaluated for antioxidant activity (DPPH method), metal chelating activity, hemolytic activity, antioxidant assay (ABTS method), cytotoxicity, molecular docking and in silico ADMET properties. Result: Results revealed that 5a, 5e, 3d, 3a and 5c exhibited high antioxidant, metal chelating activities, but 5a, 5e and 3d exhibited low activity. The molecular docking studies and ADMET of suggested ligands showed the best binding energies and non-toxic properties. Conclusion: The present in silico and in vitro evaluations suggested that these dihydropyridine derivatives act as potent antioxidants and chelating agents which may be useful in treating metals induced oxidative stress associated diseases.

Download Full-text

Novel isoniazid-spirooxindole derivatives: design, synthesis, biological evaluation, in silico ADMET prediction and computational studies

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128881 ◽

2020 ◽

Vol 1222 ◽

pp. 128881 ◽

Cited By ~ 1

Author(s):

Mayuri A. Borad ◽

Divya J. Jethava ◽

Manoj N. Bhoi ◽

Chirag N. Patel ◽

Himanshu A. Pandya ◽

...

Keyword(s):

In Silico ◽

Biological Evaluation ◽

Computational Studies ◽

Design Synthesis ◽

In Silico Admet

Download Full-text

Febuxostat-based Amides and Some Derived Heterocycles Targeting Xanthine Oxidase and COX Inhibition. Synthesis, in vitro and in vivo Biological Evaluation, Molecular Modeling and in silico ADMET Studies

Bioorganic Chemistry ◽

10.1016/j.bioorg.2021.104948 ◽

2021 ◽

pp. 104948

Author(s):

Aya Y. Rashad ◽

Shaymaa E. Kassab ◽

Hoda G. Daabees ◽

Ahmed E. Abdel Moneim ◽

Sherif A.F. Rostom

Keyword(s):

Molecular Modeling ◽

Xanthine Oxidase ◽

In Silico ◽

Biological Evaluation ◽

In Silico Admet

Download Full-text

Novel Thiazole-Based Thiazolidinones as Potent Anti-infective Agents: In silico PASS and Toxicity Prediction, Synthesis, Biological Evaluation and Molecular Modelling

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207323666200127115238 ◽

2020 ◽

Vol 23 (2) ◽

pp. 126-140 ◽

Cited By ~ 1

Author(s):

Christophe Tratrat

Keyword(s):

In Silico ◽

Antimicrobial Agents ◽

Target Identification ◽

Biological Evaluation ◽

Microbial Infection ◽

Toxicity Prediction ◽

Discovery Studio ◽

Bacteria And Fungi ◽

Multiple Drugs ◽

Antibacterial And Antifungal

Aims and Objective: The infectious disease treatment remains a challenging concern owing to the increasing number of pathogenic microorganisms associated with resistance to multiple drugs. A promising approach for combating microbial infection is to combine two or more known bioactive heterocyclic pharmacophores in one molecular platform. Herein, the synthesis and biological evaluation of novel thiazole-thiazolidinone hybrids as potential antimicrobial agents were dissimilated. Materials and Methods: The preparation of the substituted 5-benzylidene-2-thiazolyimino-4- thiazolidinones was achieved in three steps from 2-amino-5-methylthiazoline. All the compounds have been screened in PASS antibacterial activity prediction and in a panel of bacteria and fungi strains. Minimum inhibitory concentration and minimum bacterial concentration were both determined by microdilution assays. Molecular modeling was conducted using Accelrys Discovery Studio 4.0 client. ToxPredict (OPEN TOX) and ProTox were used to estimate the toxicity of the title compounds. Results: PASS prediction revealed the potentiality antibacterial property of the designed thiazolethiazolidinone hybrids. All tested compounds were found to kill and to inhibit the growth of a vast variety of bacteria and fungi, and were more potent than the commercial drugs, streptomycin, ampicillin, bifomazole and ketoconazole. Further, in silico study was carried out for prospective molecular target identification and revealed favorable interaction with the target enzymes E. coli MurB and CYP51B of Aspergillus fumigatus. Toxicity prediction revealed that none of the active compounds was found toxic. Conclusion: Substituted 5-benzylidene-2-thiazolyimino-4-thiazolidinones, endowing remarkable antibacterial and antifungal properties, were identified as a novel class of antimicrobial agents and may find a potential therapeutic use to eradicate infectious diseases.

Download Full-text

Molecular Docking and In Silico ADMET Study Reveals Flavonoids as a Potential Inhibitor of Aromatase

Letters in Drug Design & Discovery ◽

10.2174/1570180814666170327161908 ◽

2017 ◽

Vol 14 (11) ◽

Author(s):

Umang Shah ◽

Samir Patel ◽

Mehul Patel ◽

Jagat Upadhayay

Keyword(s):

Molecular Docking ◽

In Silico ◽

Potential Inhibitor ◽

In Silico Admet

Download Full-text

2,4-Dichloro-5-[(N-aryl/alkyl)sulfamoyl]benzoic Acid Derivatives: In Vitro Antidiabetic Activity, Molecular Modeling and In silico ADMET Screening

Medicinal Chemistry ◽

10.2174/1573406414666180924164327 ◽

2019 ◽

Vol 15 (2) ◽

pp. 186-195 ◽

Cited By ~ 3

Author(s):

Samridhi Thakral ◽

Vikramjeet Singh

Keyword(s):

Molecular Docking ◽

Benzoic Acid ◽

Inhibitory Activity ◽

In Silico ◽

Computational Study ◽

Antidiabetic Activity ◽

Standard Drug ◽

Benzoic Acid Derivatives ◽

In Silico Admet ◽

Inhibitory Potential

Background: Postprandial hyperglycemia can be reduced by inhibiting major carbohydrate hydrolyzing enzymes, such as α-glucosidase and α-amylase which is an effective approach in both preventing and treating diabetes. Objective: The aim of this study was to synthesize a series of 2,4-dichloro-5-[(N-aryl/alkyl)sulfamoyl] benzoic acid derivatives and evaluate α-glucosidase and α-amylase inhibitory activity along with molecular docking and in silico ADMET property analysis. Method: Chlorosulfonation of 2,4-dichloro benzoic acid followed by reaction with corresponding anilines/amines yielded 2,4-dichloro-5-[(N-aryl/alkyl)sulfamoyl]benzoic acid derivatives. For evaluating their antidiabetic potential α-glucosidase and α-amylase inhibitory assays were carried out. In silico molecular docking studies of these compounds were performed with respect to these enzymes and a computational study was also carried out to predict the drug-likeness and ADMET properties of the title compounds. Results: Compound 3c (2,4-dichloro-5-[(2-nitrophenyl)sulfamoyl]benzoic acid) was found to be highly active having 3 fold inhibitory potential against α-amylase and 5 times inhibitory activity against α-glucosidase in comparison to standard drug acarbose. Conclusion: Most of the synthesized compounds were highly potent or equipotent to standard drug acarbose for inhibitory potential against α-glucosidase and α-amylase enzyme and hence this may indicate their antidiabetic activity. The docking study revealed that these compounds interact with active site of enzyme through hydrogen bonding and different pi interactions.

Download Full-text