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Article ; Online: Glycogen synthase kinase-3: A potential target for diabetes.

Teli, Divya M / Gajjar, Anuradha K

2023 Volume 92, Page(s) 117406

Abstract: Elevated circulating glucose level due to β-cell dysfunction has been a key marker of Type-II diabetes. Glycogen synthase kinase-3 (GSK-3) has been recognized as an enzyme involved in the control of glycogen metabolism. Consequently, inhibitors of GSK-3 ... ...

Abstract	Elevated circulating glucose level due to β-cell dysfunction has been a key marker of Type-II diabetes. Glycogen synthase kinase-3 (GSK-3) has been recognized as an enzyme involved in the control of glycogen metabolism. Consequently, inhibitors of GSK-3 have been explored for anti-diabetic effects in vitro and in animal models. Further, the mechanisms governing the regulation of this enzyme have been elucidated by means of a combination of structural and cellular biological investigations. This review article examines the structural analysis of GSK-3 as well as molecular modeling reports from numerous researchers in the context of the design and development of GSK-3 inhibitors. This article centers on the signaling pathway of GSK-3 relevant to its potential as a target for diabetes and discusses advancements till date on different molecular modification approaches used by researchers in the development of novel GSK-3 inhibitors as potential therapeutics for the treatment of Type II diabetes.
MeSH term(s)	Animals ; Diabetes Mellitus, Type 2/drug therapy ; Diabetes Mellitus, Type 2/metabolism ; Glycogen Synthase Kinase 3/metabolism ; Signal Transduction ; Glycogen Synthase Kinase 3 beta/metabolism
Chemical Substances	Glycogen Synthase Kinase 3 (EC 2.7.11.26) ; Glycogen Synthase Kinase 3 beta (EC 2.7.11.1)
Language	English
Publishing date	2023-07-06
Publishing country	England
Document type	Journal Article ; Review
ZDB-ID	1161284-8
ISSN	1464-3391 ; 0968-0896
ISSN (online)	1464-3391
ISSN	0968-0896
DOI	10.1016/j.bmc.2023.117406
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Article: Fragment-based design of SARS-CoV-2 Mpro inhibitors.

Teli, Divya M / Patel, Bansari / Chhabria, Mahesh T

Structural chemistry

2022 Volume 33, Issue 6, Page(s) 2155–2168

Abstract: The SARS-CoV-2 virus has been identified as a causative agent for COVID-19 pandemic. About more than 6.3 million fatalities have been attributed to COVID-19 worldwide to date. Finding a viable cure for the illness is urgently needed in light of the ... ...

Abstract	The SARS-CoV-2 virus has been identified as a causative agent for COVID-19 pandemic. About more than 6.3 million fatalities have been attributed to COVID-19 worldwide to date. Finding a viable cure for the illness is urgently needed in light of the present pandemic. The prominence of main protease in the life cycle of virus shapes the main protease as a viable target for design and development of antiviral agents to combat COVID-19. The current study presents the fragment linking strategy to design the novel Mpro inhibitors for COVID-19. A total of 293,451 fragments from diversified libraries have been screened for their binding affinity towards Mpro enzyme. The best 1600 fragment hits were subjected to fragment joining to achieve 100 new molecules using Schrödinger software. The resulting molecules were further screened for their Mpro binding affinity, ADMET, and drug-likeness features. The best 13 molecules were selected, and the first 6 compounds were investigated for their ligand-receptor complex stability through a molecular dynamics study using GROMACS software. The resulting molecules have the potential to be further evaluated for COVID-19 drug discovery.
Language	English
Publishing date	2022-08-24
Publishing country	United States
Document type	Journal Article
ZDB-ID	2018832-8
ISSN	1572-9001 ; 1040-0400
ISSN (online)	1572-9001
ISSN	1040-0400
DOI	10.1007/s11224-022-02031-w
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Article: In silico

Teli, Divya M / Shah, Mamta B / Chhabria, Mahesh T

Frontiers in molecular biosciences

2021 Volume 7, Page(s) 599079

Abstract: Historically, plants have been sought after as bio-factories for the production of diverse chemical compounds that offer a multitude of possibilities to cure diseases. To combat the current pandemic coronavirus disease 2019 (COVID-19), plant-based ... ...

Abstract	Historically, plants have been sought after as bio-factories for the production of diverse chemical compounds that offer a multitude of possibilities to cure diseases. To combat the current pandemic coronavirus disease 2019 (COVID-19), plant-based natural compounds are explored for their potential to inhibit the SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2), the cause of COVID-19. The present study is aimed at the investigation of antiviral action of several groups of phytoconstituents against SARS-CoV-2 using a molecular docking approach to inhibit Main Protease (Mpro) (PDB code: 6LU7) and spike (S) glycoprotein receptor binding domain (RBD) to ACE2 (PDB code: 6M0J) of SARS-CoV-2. For binding affinity evaluation, the docking scores were calculated using the Extra Precision (XP) protocol of the Glide docking module of Maestro. CovDock was also used to investigate covalent docking. The OPLS3e force field was used in simulations. The docking score was calculated by preferring the conformation of the ligand that has the lowest binding free energy (best pose). The results are indicative of better potential of solanine, acetoside, and rutin, as Mpro and spike glycoprotein RBD dual inhibitors. Acetoside and curcumin were found to inhibit Mpro covalently. Curcumin also possessed all the physicochemical and pharmacokinetic parameters in the range. Thus, phytochemicals like solanine, acetoside, rutin, and curcumin hold potential to be developed as treatment options against COVID-19.
Language	English
Publishing date	2021-01-19
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2814330-9
ISSN	2296-889X
ISSN	2296-889X
DOI	10.3389/fmolb.2020.599079
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Article ; Online: Antibody-Biopolymer Conjugates in Oncology: A Review.

Chavda, Vivek P / Balar, Pankti C / Teli, Divya / Davidson, Majid / Bojarska, Joanna / Apostolopoulos, Vasso

Molecules (Basel, Switzerland)

2023 Volume 28, Issue 6

Abstract: Cancer is one of the most prevalent diseases and affects a large proportion of the population worldwide. Conventional treatments in the management include chemotherapy, radiotherapy, and surgery. Although being well-accepted, they have many lacunas in ... ...

Abstract	Cancer is one of the most prevalent diseases and affects a large proportion of the population worldwide. Conventional treatments in the management include chemotherapy, radiotherapy, and surgery. Although being well-accepted, they have many lacunas in the form of severe side effect resulting from lack of targeted delivery. Antibody biopolymer conjugates are a novel method which is an add-on to older methods of immunization. It is used in various diseases and disorders. It ensures the targeted delivery of molecules to increase its efficacy and reduce unwanted effects of the molecule/drug to normal cells. It shows miraculous results in the treatment and management of several cancers even in advanced stages. Herein, we present the chemistry between biopolymer and antibody, their effects on cancer as well as the basic differences between antibody-drug conjugates and antibody-biopolymer conjugates.
MeSH term(s)	Humans ; Antibodies/therapeutic use ; Neoplasms/drug therapy ; Medical Oncology ; Immunoconjugates/therapeutic use ; Biopolymers/therapeutic use ; Antineoplastic Agents/chemistry
Chemical Substances	Antibodies ; Immunoconjugates ; Biopolymers ; Antineoplastic Agents
Language	English
Publishing date	2023-03-13
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules28062605
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Article ; Online: Self-assembled peptide hydrogels for the treatment of diabetes and associated complications.

Chavda, Vivek P / Teli, Divya / Balar, Pankti C / Davidson, Majid / Bojarska, Joanna / Vaghela, Dixa A / Apostolopoulos, Vasso

Colloids and surfaces. B, Biointerfaces

2024 Volume 235, Page(s) 113761

Abstract: Diabetes is a widespread epidemic that includes a number of comorbid conditions that greatly increase the chance of acquiring other chronic illnesses. Every year, there are significantly more people with diabetes because of the rise in type-2 diabetes ... ...

Abstract	Diabetes is a widespread epidemic that includes a number of comorbid conditions that greatly increase the chance of acquiring other chronic illnesses. Every year, there are significantly more people with diabetes because of the rise in type-2 diabetes prevalence. The primary causes of illness and mortality worldwide are, among these, hyperglycemia and its comorbidities. There has been a lot of interest in the creation of peptide-based hydrogels as a potentially effective platform for the treatment of diabetes and its consequences. Here, we emphasize the use of self-assembled hydrogel formulations and their unique potential for the treatment/management of type-2 diabetes and its consequences. (i.e., wounds). Key aspects covered include the characteristics of self-assembled peptide hydrogels, methods for their preparation, and their pre-clinical and clinical applications in addressing metabolic disorders such as type-2 diabetes.
MeSH term(s)	Humans ; Wound Healing ; Hydrogels/therapeutic use ; Peptides/therapeutic use ; Diabetes Mellitus, Type 2/drug therapy ; Diabetes Mellitus/drug therapy
Chemical Substances	Hydrogels ; Peptides
Language	English
Publishing date	2024-01-17
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	1500523-9
ISSN	1873-4367 ; 0927-7765
ISSN (online)	1873-4367
ISSN	0927-7765
DOI	10.1016/j.colsurfb.2024.113761
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Article ; Online: Apolipoprotein E3 functionalized lipid-drug conjugated nanoparticles of Levetiracetam for enhanced delivery to the brain: In-vitro cell line studies and in-vivo study.

Athalye, Mansi / Teli, Divya / Chorawala, Mehul / Sharma, Abhilasha / Patel, Rashmin / Dua, Kamal / Singh, Sachin Kumar / Gupta, Gaurav / Patel, Mrunali

International journal of biological macromolecules

2023 Volume 254, Issue Pt 2, Page(s) 127799

Abstract: A significant portion of brain-tumor patients suffer from 'brain-tumor-related epilepsy (BTE)' which results in depression, anxiety and hampered quality of life. Conventional anti-epileptic drugs indicate negative interaction with other drugs augmenting ... ...

Abstract	A significant portion of brain-tumor patients suffer from 'brain-tumor-related epilepsy (BTE)' which results in depression, anxiety and hampered quality of life. Conventional anti-epileptic drugs indicate negative interaction with other drugs augmenting the poor outcome of overall therapy. Levetiracetam (LVM) has evidenced effectiveness for BTE but its hydrophilicity restricts the passage into blood-brain barrier. The majority of lipid nanoparticles fails to load hydrophilic drug sufficiently. Therefore, lipid-drug conjugates (LDC) were synthesized using stearic acid via amide bond formation confirmed by FTIR and NMR. The nanoparticles of synthesized LDC were prepared by solvent injection method followed by functionalization with Apolipoprotein E3 (ApoE3@LDC-NP). The nanoparticles were characterized by DSC, XRD, particle size (131.6 ± 1.24 nm), zeta potential (-15.6 ± 0.09 mV), and for storage stability. In-vitro release study indicated initial burst release of 20 ± 0.63 % followed by sustained release up to 30 h (66 ± 1.40 %) for ApoE3@LDC-NP. The cell-line study on HEK293 indicated no significant cytotoxic effect and greater cell uptake through U87MG cell line. The pharmacokinetic and bio-distribution study indicated 2.5-fold greater brain-targeting of ApoE3@LDC-NP as compared to LVM solution. It proved safe in the haemolysis study and exhibited the absence of tissue necrosis. Thus, ApoE3@LDC-NP might be a promising approach for effective brain-targeting of LVM for improved clinical response in BTE.
MeSH term(s)	Humans ; Apolipoprotein E3/metabolism ; Levetiracetam/pharmacology ; Levetiracetam/metabolism ; Levetiracetam/therapeutic use ; HEK293 Cells ; Quality of Life ; Brain/metabolism ; Liposomes/metabolism ; Drug Carriers/chemistry ; Nanoparticles/chemistry ; Brain Neoplasms/drug therapy ; Cell Line, Tumor ; Particle Size ; Drug Delivery Systems
Chemical Substances	Lipid Nanoparticles ; Apolipoprotein E3 ; Levetiracetam (44YRR34555) ; Liposomes ; Drug Carriers
Language	English
Publishing date	2023-11-02
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	282732-3
ISSN	1879-0003 ; 0141-8130
ISSN (online)	1879-0003
ISSN	0141-8130
DOI	10.1016/j.ijbiomac.2023.127799
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Article ; Online: Identification of potential Mpro inhibitors for the treatment of COVID-19 by using systematic virtual screening approach.

Kanhed, Ashish M / Patel, Dushyant V / Teli, Divya M / Patel, Nirav R / Chhabria, Mahesh T / Yadav, Mange Ram

Molecular diversity

2020 Volume 25, Issue 1, Page(s) 383–401

Abstract: The Corona virus Disease (COVID-19) is caused because of novel coronavirus (SARS-CoV-2) pathogen detected in China for the first time, and from there it spread across the globe creating a worldwide pandemic of severe respiratory complications. The virus ... ...

Abstract	The Corona virus Disease (COVID-19) is caused because of novel coronavirus (SARS-CoV-2) pathogen detected in China for the first time, and from there it spread across the globe creating a worldwide pandemic of severe respiratory complications. The virus requires structural and non-structural proteins for its multiplication that are produced from polyproteins obtained by translation of its genomic RNA. These polyproteins are converted into structural and non-structural proteins mainly by the main protease (Mpro). A systematic screening of a drug library (having drugs and diagnostic agents which are approved by FDA or other world authorities) and the Asinex BioDesign library was carried out using pharmacophore and sequential conformational precision level filters using the Schrodinger Suite. From the screening of approved drug library, three antiviral agents ritonavir, nelfinavir and saquinavir were predicted to be the most potent Mpro inhibitors. Apart from these pralmorelin, iodixanol and iotrolan were also identified from the systematic screening. As iodixanol and iotrolan carry some limitations, structural modifications in them could lead to stable and safer antiviral agents. Screenings of Asinex BioDesign library resulted in 20 molecules exhibiting promising interactions with the target protein Mpro. They can broadly be categorized into four classes based on the nature of the scaffold, viz. disubstituted pyrazoles, cyclic amides, pyrrolidine-based compounds and miscellaneous derivatives. These could be used as potential molecules or hits for further drug development to obtain clinically useful therapeutic agents for the treatment of COVID-19.
MeSH term(s)	Antiviral Agents/therapeutic use ; COVID-19/virology ; Coronavirus 3C Proteases/antagonists & inhibitors ; Drug Evaluation, Preclinical/methods ; Humans ; Mass Screening/methods ; Molecular Docking Simulation ; Pandemics/prevention & control ; Protease Inhibitors/pharmacology ; SARS-CoV-2/drug effects ; SARS-CoV-2/metabolism ; Viral Nonstructural Proteins/antagonists & inhibitors ; COVID-19 Drug Treatment
Chemical Substances	Antiviral Agents ; Protease Inhibitors ; Viral Nonstructural Proteins ; Coronavirus 3C Proteases (EC 3.4.22.28)
Keywords	covid19
Language	English
Publishing date	2020-07-31
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	1376507-3
ISSN	1573-501X ; 1381-1991
ISSN (online)	1573-501X
ISSN	1381-1991
DOI	10.1007/s11030-020-10130-1
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Article ; Online: Carbazole-based semicarbazones and hydrazones as multifunctional anti-Alzheimer agents.

Patel, Kishan B / Patel, Dushyant V / Patel, Nirav R / Kanhed, Ashish M / Teli, Divya M / Gandhi, Bhumi / Shah, Bhavik S / Chaudhary, Bharat N / Prajapati, Navnit K / Patel, Kirti V / Yadav, Mange Ram

Journal of biomolecular structure & dynamics

2021 Volume 40, Issue 20, Page(s) 10278–10299

Abstract: With the aim to combat a multi-faceted neurodegenerative Alzheimer's disease (AD), a series of carbazole-based semicarbazide and hydrazide derivatives were designed, synthesized and assessed for their cholinesterase (ChE) inhibitory, antioxidant and ... ...

Abstract	With the aim to combat a multi-faceted neurodegenerative Alzheimer's disease (AD), a series of carbazole-based semicarbazide and hydrazide derivatives were designed, synthesized and assessed for their cholinesterase (ChE) inhibitory, antioxidant and biometal chelating activity. Among them, (
MeSH term(s)	Humans ; Cholinesterase Inhibitors/pharmacology ; Cholinesterase Inhibitors/chemistry ; Acetylcholinesterase/chemistry ; Semicarbazones/pharmacology ; Hydrazones ; Molecular Docking Simulation ; Carbazoles/pharmacology ; Carbazoles/chemistry ; Chelating Agents/pharmacology ; Chelating Agents/chemistry ; Antioxidants/pharmacology ; Antioxidants/chemistry ; Alzheimer Disease/drug therapy ; Structure-Activity Relationship
Chemical Substances	Cholinesterase Inhibitors ; Acetylcholinesterase (EC 3.1.1.7) ; hydrazinecarbothioamide ; Semicarbazones ; Hydrazones ; Carbazoles ; Chelating Agents ; Antioxidants
Language	English
Publishing date	2021-07-02
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2021.1942212
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Article ; Online: Identification of potential Mpro inhibitors for the treatment of COVID-19 by using systematic virtual screening approach

Kanhed, Ashish M. / Patel, Dushyant V. / Teli, Divya M. / Patel, Nirav R. / Chhabria, Mahesh T. / Yadav, Mange Ram

Molecular Diversity ; ISSN 1381-1991 1573-501X

2020

Keywords	Physical and Theoretical Chemistry ; Inorganic Chemistry ; Organic Chemistry ; Molecular Biology ; Drug Discovery ; Catalysis ; Information Systems ; General Medicine ; covid19
Language	English
Publisher	Springer Science and Business Media LLC
Publishing country	us
Document type	Article ; Online
DOI	10.1007/s11030-020-10130-1
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Article ; Online: Further Studies on Triazinoindoles as Potential Novel Multitarget-Directed Anti-Alzheimer's Agents.

Patel, Dushyant V / Patel, Nirav R / Kanhed, Ashish M / Teli, Divya M / Patel, Kishan B / Gandhi, Pallav M / Patel, Sagar P / Chaudhary, Bharat N / Shah, Dharti B / Prajapati, Navnit K / Patel, Kirti V / Yadav, Mange Ram

ACS chemical neuroscience

2020 Volume 11, Issue 21, Page(s) 3557–3574

Abstract: The inadequate clinical efficacy of the present anti-Alzheimer's disease (AD) drugs and their low impact on the progression of Alzheimer's disease in patients have revised the research focus from single targets to multitarget-directed ligands. A novel ... ...

Abstract	The inadequate clinical efficacy of the present anti-Alzheimer's disease (AD) drugs and their low impact on the progression of Alzheimer's disease in patients have revised the research focus from single targets to multitarget-directed ligands. A novel series of substituted triazinoindole derivatives were obtained by introducing various substituents on the indole ring for the development of multitarget-directed ligands as anti-AD agents. The experimental data indicated that some of these compounds exhibited significant anti-AD properties. Among them, 8-(piperidin-1-yl)-
MeSH term(s)	Acetylcholinesterase/metabolism ; Alzheimer Disease/drug therapy ; Amyloid beta-Peptides/metabolism ; Animals ; Blood-Brain Barrier/metabolism ; Cholinesterase Inhibitors/pharmacology ; Drug Design ; Humans ; Ligands ; Mice ; Pharmaceutical Preparations ; Rats ; Structure-Activity Relationship
Chemical Substances	Amyloid beta-Peptides ; Cholinesterase Inhibitors ; Ligands ; Pharmaceutical Preparations ; Acetylcholinesterase (EC 3.1.1.7)
Language	English
Publishing date	2020-10-19
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ISSN	1948-7193
ISSN (online)	1948-7193
DOI	10.1021/acschemneuro.0c00448
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