Spasmolytic Activity, Anti-Inflammatory Potential, and Molecular Docking Studies of Anthranilic Acid Hybrids | Chapter 8| Chemical and Materials Sciences - Developments and Innovations Vol. 3

Anthranilic acid and its analogs have an impressive biological profile; its structural nucleus has been thoroughly studied for the development of pharmaceuticals. Due to the predicted in silico methods spasmolytic activity, we synthesized a hybrid molecule of anthranilic acid and substituted 2-phenylethylamines. Phenylethylamines are serotonin agonists and are building blocks of isoquinoline alkaloids. Therefore, the synthesis of a new hybrid molecule of anthranilic acid and substituted 2-phenylethylamines, is extremely interesting in view of what properties the newly obtained molecule would inherit from both fragments. The current study has shifted towards the synthesis of novel hybrids as spasmolytic and anti-inflammatory agents. DFT calculations and docking simulations were performed on the synthesized compounds. The obtained results from all the experiments demonstrate that the hybrid molecule and its diamides inherit spasmolytic, antimicrobial, and anti-inflammatory capabilities, making them excellent candidates for future medications. Based on the experimental data, we can conclude that a collection of Novel 2-phenylethylamine hybrids were successfully synthesized and they can be considered as antispasmodics and anti-inflammatory drug candidates – alternatives to current therapeutics.

 

 

Author(s) Details

 

Miglena Milusheva

Department of Organic Chemistry, Faculty of Chemistry, University of Plovdiv, 4000 Plovdiv, Bulgaria and Department of Bioorganic Chemistry, Faculty of Pharmacy, Medical University of Plovdiv, 4002 Plovdiv, Bulgaria.

Vera Gledacheva

Department of Medical Physics and Biophysics, Faculty of Pharmacy, Medical University of Plovdiv, 4002 Plovdiv, Bulgaria.

Iliyana Stefanova

Department of Medical Physics and Biophysics, Faculty of Pharmacy, Medical University of Plovdiv, 4002 Plovdiv, Bulgaria.

Mehran Feizi-Dehnayebi

Department of Organic Chemistry, Faculty of Chemistry, Alzahra University, Tehran, Iran.

Mina Todorova

Department of Organic Chemistry, Faculty of Chemistry, University of Plovdiv, 4000 Plovdiv, Bulgaria.

Yulian Tumbarski

Department of Microbiology, Technological Faculty, University of Food Technologies, 4002 Plovdiv, Bulgaria.

Ghodsi Mohammadi Ziarani

Department of Organic Chemistry, Faculty of Chemistry, Alzahra University, Tehran, Iran.

Stoyanka Nikolova

Department of Organic Chemistry, Faculty of Chemistry, University of Plovdiv, 4000 Plovdiv, Bulgaria.

 

Please see the link:- https://doi.org/10.9734/bpi/cmsdi/v3/11872F

Molecular Docking Studies on a Series of Chalcone Derivatives Towards Possible Pharmacological Agents |Chapter 7 | Pharmaceutical Science: New Insights and Developments Vol. 6

 

The study of binding modes by molecular docking simulations suggested that these ligands may act by interacting with the predictive allosteric active site of the soybean lipoxygenase (PDB: 1RRH) instead of the metal binding site. An In Silico study was carried out on a series of chalcone ligands to understand their binding pattern with various molecular targets and to evaluate the possible pharmacological potency with relevance to their literature reports. In order for this, molecular docking was carried out on the active molecules against IMPDH and PARP1 enzymes to find out their binding pattern. The analysis was done by testing ligands against various molecular targets like 1PAX, 4OQA, 3WIL, 1FCZ, 2ZBH, 1YQT, 1SRE and 1ME7 for various cancers, HIV, Immunotherapy, Viral infection, inflammation, etc. The synthesised compounds were screened for possible anti-cancer activity on the A549 cell line (lung adenocarcinoma cell line) and anti-tuberculosis activity on the Mycobacterium tuberculosis strain. Further, molecular docking was also carried out on the active molecules against IMPDHand PARP1 enzymes to find out their binding pattern.

 

Author(s) Details

Rambabu Anandam
Department of Chemistry, Acharya Nagarjuna University, Guntur-522 510, AP, India.

 

Vasu Babu Ala
Department of Chemistry, QIS College of Engineering and Technology, Ongole, AP, India.

 

Bala Murali Krishna K
Department of Chemistry, Acharya Nagarjuna University, Guntur-522 510, AP, India.

 

Jyothi K Kasturi
Department of Chemistry, Acharya Nagarjuna University, Guntur-522 510, AP, India.

 

Vijaya Durga Trripuram
Department of Chemistry, Acharya Nagarjuna University, Guntur-522 510, AP, India.

 

Parvathi Thota
Department of Chemistry, Acharya Nagarjuna University, Guntur-522 510, AP, India.

Anitha Uppuluri
Department of Chemistry, Acharya Nagarjuna University, Guntur-522 510, AP, India.

 

Ravi Varala
Scrips Pharma, Mallapur, Hyderab

 

Hari Babu Bollikolla
Department of Chemistry, Acharya Nagarjuna University, Guntur-522 510, AP, India.

 

 

Please see the book here:- https://doi.org/10.9734/bpi/psnid/v6/4434

Spasmolytic Activity, Anti-Inflammatory Potential, and Molecular Docking Studies of Anthranilic Acid Hybrids | Chapter 8| Chemical and Materials Sciences - Developments and Innovations Vol. 3

 Anthranilic acid and its analogs have an impressive biological profile, its structural nucleus has been thoroughly studied for the development of pharmaceuticals. Due to the predicted in silico methods spasmolytic activity, we synthesized a hybrid molecule of anthranilic acid and substituted 2-phenylethylamines. Phenylethylamines are serotonin agonists and are building blocks of isoquinoline alkaloids. Therefore, the synthesis of a new hybrid molecule of anthranilic acid and substituted 2-phenylethylamines, is extremely interesting in view of what properties the newly obtained molecule would inherit from both fragments. The current study has shifted towards the synthesis of novel hybrids as spasmolytic and anti-inflammatory agents. DFT calculations and docking simulations were performed on the synthesized compounds. The obtained results from all the experiments demonstrate that the hybrid molecule and its diamides inherit spasmolytic, antimicrobial, and anti-inflammatory capabilities, making them excellent candidates for future medications. Based on the experimental data, we can conclude that a collection of Novel 2-phenylethylamine hybrids were successfully synthesized and they can be considered as antispasmodics and anti-inflammatory drug candidates – alternatives to current therapeutics.

 

Author (s) Details

Miglena Milusheva,
Department of Organic Chemistry, Faculty of Chemistry, University of Plovdiv, 4000 Plovdiv, Bulgaria and Department of Bioorganic Chemistry, Faculty of Pharmacy, Medical University of Plovdiv, 4002 Plovdiv, Bulgaria.

Vera Gledacheva,
Department of Medical Physics and Biophysics, Faculty of Pharmacy, Medical University of Plovdiv, 4002 Plovdiv, Bulgaria.

Iliyana Stefanova,
Department of Medical Physics and Biophysics, Faculty of Pharmacy, Medical University of Plovdiv, 4002 Plovdiv, Bulgaria.

Mehran Feizi-Dehnayebi,,
Department of Organic Chemistry, Faculty of Chemistry, Alzahra University, Tehran, Iran.

Mina Todorova
Department of Organic Chemistry, Faculty of Chemistry, University of Plovdiv, 4000 Plovdiv, Bulgaria.

Yulian Tumbarsk,
Department of Microbiology, Technological Faculty, University of Food Technologies, 4002 Plovdiv, Bulgaria.

Ghodsi Mohammadi Ziarani,
Department of Organic Chemistry, Faculty of Chemistry, Alzahra University, Tehran, Iran.

Stoyanka Nikolova,
Department of Organic Chemistry, Faculty of Chemistry, Alzahra University, Tehran, Iran.

 

Please see the book here:-  https://doi.org/10.9734/bpi/cmsdi/v3/11872F

An In silico Analysis of Deleterious Single Nucleotide Polymorphisms of Human Lysozyme C Gene |Chapter 1 | Research Perspectives of Microbiology and Biotechnology Vol. 3

 Background: Single nucleotide polymorphisms (SNPs) play a critical role in

influencing a person's susceptibility to diseases and in determining how an

individual reacts to various treatment options. It is crucial to differentiate and

characterize damaging SNPs from neutral ones and the aim of this study was to

predict the deleterious SNPs of the lysozyme C (LYZ C) gene via an in silico

analysis. LYZ C is an important antimicrobial peptide capable of damaging the

peptidoglycan layer of bacteria leading to osmotic shock and cell death.

Methods: The missense nonsynonymous SNPs (nsSNPs) of the LYZ C gene were

subjected to different computational tools- SIFT, PolyPhen v2, SNAP, PROVEAN, 

PhD-SNP, and SNPs & GO. Deleterious SNPs as predicted by these tools were

examined by I-Mutant 3.0 and ConSurf. GeneMANIA and STRING tools were used

to study the interaction network of the LYZ C gene. The impact of variations on the

structural characteristics of the protein was studied by HOPE analysis. The

structures of variants and wild types were predicted by the SWISS-MODEL web

server and the TM-align tool was used to predict the root mean square deviation

(RMSD) and template modeling (TM) scores.

Results: Eight missense nsSNPs (T88N, I74T, F75I, D67H, W82R, D85H, R80C,

and R116S) of the LYZ C gene were found to be potentially deleterious. I-mutant

3.0 determined the variants that decreased the stability of the protein. ConSurf

predicted rs121913547, rs121913549, and rs387906536 nsSNPs to be conserved.

Interaction network tools showed that LYZ C protein interacted with lactoferrin

(LTF). HOPE tool analyzed differences in physicochemical properties between

wild type and variants. TM-align tool predicted the alignment score and the protein

 

folding was found to be identical. PYMOL was used to visualize the

superimposition of variants over wild types. 

Conclusion: The present study ascertained the deleterious missense nsSNPs of

the LYZ C gene and could be used in further experimental analysis. These high

risk nsSNPs could be used as molecular targets for diagnostic and therapeutic

interventions.

 

Author(s) Details

 

Harini Venkata Subbiah

Human Genetics Research Centre, Sree Balaji Dental College and Hospital, Bharath Institute of Higher

Education and Research, Chennai, Tamil Nadu, 600100, India.

 

Dr. Usha Subbiah

Human Genetics Research Centre, Sree Balaji Dental College and Hospital, Bharath Institute of Higher

Education and Research, Chennai, Tamil Nadu, 600100, India.

 

Please see the link here:- https://doi.org/10.9734/bpi/rpmab/v3/3602G

Antimicrobial Cytidine Derivatives as Anticancer Agents with in Silico Studies | Chapter 9 | Novel Aspects on Chemistry and Biochemistry Vol. 7

 The present study focuses on the computational inquiry of the antibacterial, anticancer, and construction-activity connection (SAR) properties of cytidine and allure analogs. Nucleosides are glycosylamines that can be thinking of as nucleotides without a phosphate group. A nucleoside exists simply of a nucleobase (more termed a nitrogenous base) and a five-element sugar (ribose or 2'-deoxyribose) when in fact a nucleotide is composed of a nucleobase, a five-element sugar, and individual or more phosphate groups. In a nucleoside, the anomeric carbon is connected through a glycosidic bond to the N9 of a purine or the N1 of a pyrimidine. Nucleotides are the microscopic building blocks of DNA and RNA. Nucleoside analogs have a meaningful role in the drug and clinical areas as therapeutic powers and authorized pharmaceuticals. Microdilution persistent the modified analogs' completely clean activity, MIC, and MBC against human and phytopathogenic isolates. Compounds (7), (10), and (14) were ultimate potent against Escherichia coli and Salmonella abony strains, accompanying MIC and MBC values from 0.316 ± 0.02 to 2.50 ± 0.03 and 0.625 ± 0.04 to 5.01 ± 0.06 mg/ml, individually. The highest inhibitory venture was observed against grandam-positive microorganisms. Numerous analogs (10), (13), (14), and (15) exhibited good venture against the tested fungi Aspergillus niger and Aspergillus flavus. The anticancer project of the cytidine analogs was examined through an MTT colorimetric assay against Ehrlich’s ascites malignant growth (EAC) tumor containers, whereas compound 6 granted the maximum antiproliferative activity accompanying an IC50 value of 1168.97 µg/ml. Their microscopic docking studies against the urate oxidase 1R51 from A. flavus look at the binding mechanism, affinities, and nonbonding interplays to define this finding. The most of analogs bind more tightly than the original drug. The reinforced pharmacokinetic profile of cytidine analogs accompanying decreased severe oral toxicity was illustrated by in silico ADMET prediction, that was used to assess the drug-reproduction features. This research power result in the production of potential cytidine-based antimicrobial drug(s) established the in vitro and in silico results.

Author(s) Details:

Sarkar M. A. Kawsar,
Laboratory of Carbohydrate and Nucleoside Chemistry (LCNC), Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong-4331, Bangladesh.

Please see the link here: https://stm.bookpi.org/NACB-V7/article/view/11967

Lead Identification from the Phytoconstituents of Cadaba fruticosa (L.) Druce for the Treatment of PCOS: A Computational Approach| Chapter 6 | Current Overview on Pharmaceutical Science Vol. 1

 The purpose of these computational microscopic docking experiments search out examine the efficacy of phytocomponents from Cadaba fruticosa (L.) Druce against CYP17. Hyperinsulinemia, weekly abnormalities, incessant metabolic disturbances, and hyperandrogenism are the hallmarks of polycystic ovary syndrome (PCOS). The substance causing chemicals to split into simpler substances CYP17 (P450c17) stimulates androgen result in the adrenal glands and ovaries. The major cause of hyperandrogenism is an increase in the activity concerning this enzyme. Ovarian theca containers can be shielded from producing excessive androgen by blocking the enzyme project responsible for this process. The ethanolic extract of C. fruticosa's flying parts has been resolved by GC-MS, and it contains twenty various chemicals, according to the written literature. Using Schrodinger Glide spreadsheet, the reported twenty compounds were assign a molecular anchoring investigation against CYP17. These findings were distinguished to the docked score of the generative medication clomiphene citrate. An hindrance range of -3.3 to -7.9 was observed across all 20 drugs. The docking scores of -7.9 and -6.8 for androstan-3-individual and 17-hydroxy-2, 4-dimethyl and 3-trifluoroacetoxypentadecane, respectively, signify potent hindrance. The findings accompanied that chemicals in C. fruticosa may restrict the activity of an something which incites activity CYP17. The experimental systems used to identify the creative medicine for infertility are lighted by this research.

Author(s) Details:

M. Amudha,
Department of Pharmaceutics, Pannai College of Pharmacy, Dindigul-624005, Tamil Nadu, India.

S. Rani,
Department of Pharmacy, Annamalai University, Annamalai Nagar-608002, Tamil Nadu, India.

P. Parasuraman,
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M. S. Ramaiah University of Applied Sciences, Bangalore- 560054, Karnataka, India.

Please see the link here: https://stm.bookpi.org/COPS-V1/issue/view/892

Descriptive Study: In silico and Physicochemical Assessment of the Effectiveness of Hydroxy / Amino Acids as Auxiliary Substances to Improve the Complexation Efficiency of β-cyclodextrin towards Bosentan | Chapter 1 | Current Perspectives on Chemical Sciences Vol. 5

 To improve its physicochemical performance, the effectiveness of certain hydroxy and amino acids as an auxiliary substance in improving the complexation efficiency (CE) of β -cyclodextrin ( β CD) against Bosentan (BOS), a poorly soluble endothelin receptor antagonist, has been evaluated. A better choice of L-Arginine (ARG) as an auxiliary substance to enhance CE and interaction constant (Ks) of β CD was demonstrated by phase solubility studies conducted in distilled water. As additional proof, the stability, potential interactions and geometry of BOS inside the CD cavity were predicted in silico calculations, optimising ARG as an auxiliary substance again. The solution state thermodynamic investigations subsequently revealed an entropy-driven mechanism of complexation. FTIR, DSC, XRPD and SEM were used to classify the lyophilized complexes. Thermodynamic research has shown that the process of inclusion is entropy-driven and random. Prepared lyophilized complexes provided a smooth, transparent water solution suggesting the complexes achieved by the inclusion phenomenon with lower sized particles of the drug. The inclusion phenomenon arising from the protein binding analysis was responsible for keeping the unbound drug in plasma, resulting in dose and dose frequency minimization. In the overall evaluation, the efficiency of the ternary complex was found to be appreciated, suggesting better efficacy of ARG as an auxiliary substance in improving the CE of CD towards BOS.

Author(s) Details

Yogesh V. Pore
Department of Pharmaceutical Chemistry, Government College of Pharmacy, Karad, Maharashtra, 415 124, India.

Priyanka H. Jadhav
Department of Pharmaceutical Chemistry, Government College of Pharmacy, Karad, Maharashtra, 415 124, India.

View Book :- https://bp.bookpi.org/index.php/bpi/catalog/book/354