Priya Bisht

Indo Soviet Friendship College of Pharmacy

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Sant Kumar Verma

Indo Soviet Friendship College of Pharmacy

Priyadarshi Gautam

Indo Soviet Friendship College of Pharmacy

Ghanshyam Das Gupta

Indo Soviet Friendship College of Pharmacy

Rajveer Singh

Jaipur National University

Arka Bhattacharya

Indo Soviet Friendship College of Pharmacy

Rajiv Patel

Indo Soviet Friendship College of Pharmacy

Kankan Roy

Indo Soviet Friendship College of Pharmacy

Rupali Kohal

Indo Soviet Friendship College of Pharmacy

Anupam Gautam

University of Tübingen

Shalini Jaswal

National Dairy Research Institute

Cooperative Institutions

Indo Soviet Friendship College of Pharmacy

National Institute of Pharmaceutical Education and Research

Post Graduate Institute of Medical Education and Research

Regional Centre for Biotechnology

National Agri-Food Biotechnology Institute

University of Tübingen

Max Planck Institute for Biology

Max Planck Institute for Developmental Biology

Indian Institute of Chemical Biology

German Center for Infection Research

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In silico studies on Urtica dioica as aldose reductase inhibitors

Pharmaspire (2023)

Megha Goswami Priya Bisht Ghanshyam Das Gupta Sant Kumar Verma

Urtica dioica L. is a perennial plant which is commonly known as “stinging nettle.” It is widely distributed throughout the temperate and tropical areas around the world. The genus Urtica is derived from word “uro” which means to burn or “urere” which means to sting. Due to the fact that the plant typically either has male or female blooms, the species name is dioica which means “two households”. Apart from various traditional uses, it is reported for the treatment of diabetes. Owing to the antioxidant potential and presence of flavonoids, here in this research, in silico studies has been performed on U. dioica to establish its target affinity against aldose reductase.

Urtica dioica

10.56933/pharmaspire.2023.15133

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Targeting JAK2/STAT3 for the treatment of cancer: A review on recent advancements in molecular development using structural analysis and SAR investigations

Bioorganic Chemistry (2024)

Rupali Kohal Priya Bisht Ghanshyam Das Gupta Sant Kumar Verma

10.1016/j.bioorg.2023.107095

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Tirzepatide: A First-in-class Twincretin for the Management of Type 2 Diabetes

Letters in Drug Design & Discovery (2023)

Shalini Jaswal Priya Bisht Rajiv Patel Darakhshan Parveen Ghanshyam Das Gupta

Background: Tirzepatide (LY3298176) was approved by U.S. Food and Drug Administration (FDA) on May 13th, 2022. The drug was developed by Eli Lilly and Co. and marketed under the trade name of ‘Mounjaro’, a first-in-class ‘Twincretin’, which is a dual activator of GIP and GLP-1 receptors, resulting in improved blood sugar control in type 2 diabetics The review covered the comprehensive insight on the drug discovery journey of tirzepatide. Methods: Using the keywords "Tirzepatide", "Twincretin", "Type 2 Diabetes", "GLP-1", and "GIP," data were gathered from Medline, PubMed, Google Scholar, and Science Direct. Results: The review covers comprehensive insight into the drug discovery journey of tirzepatide. The drug-target structural specialty has been discussed to establish the dual inhibition mechanism of action of tirzepatide. The results of in vitro studies, preclinical and clinical trial data, pharmacokinetic profile, dosing regimen, side effects, and toxicities of tirzepatide are reviewed to account for the potency, efficacy, and safety of the newly approved drug. The drug molecule may attain a privileged status in the antidiabetic market as the clinical data showed that it effectively reduces HbA1c level in monotherapy as well as in add-on therapy, compared to placebo, semaglutide, insulin degludec, and insulin glargine, and found effective in type 2 diabetes associated conditions like atherogenic dyslipidemia and non-alcoholic steatohepatitis. Conclusion: Tirzepatide is a clinically efficient drug, exhibiting a good safety profile as evident from the existing clinical data, and could be a new alternative to the currently available antidiabetics for the treatment of T2D.

Drug class

Dyslipidemia

10.2174/1570180820666230130153219

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De novo designing of novel drug-like inhibitors of aldose reductase

Pharmaspire (2023)

Priyadarshi Gautam Priya Bisht Sant Kumar Verma

Aldose reductase (AR, ALR2) is a member of the aldo-keto reductase superfamily. It is the first and rate-limiting enzyme of the polyol pathway. AR plays an essential role in the development of diabetic complications. It is designated as the most legitimate target for managing diabetic complications. One of the key challenges to the successful development of target-specific AR inhibitors is target selectivity. In this research, target-specific drug-like ALR2 inhibito

Polyol pathway

Aldehyde Reductase

Aldo-keto reductase

Limiting

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10.56933/pharmaspire.2023.15119

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Designing of xanthine-based DPP-4 inhibitors: a structure-guided alignment dependent Multifacet 3D-QSAR modeling, and molecular dynamics simulation study

Journal of Biomolecular Structure and Dynamics (2024)

Priya Bisht Priyadarshi Gautam Arka Bhattacharya Rajveer Singh Sant Kumar Verma

The DPP-4 enzyme degrades incretin hormones GLP-1 and GIP. DPP-4 inhibitors are found effective in the prevention of the degradation of incretins. Xanthine scaffold-bearing molecules are reported as potential DPP-4 inhibitors for treating type 2 diabetes mellitus, e.g. the marketed drug linagliptin. In this work, structure-guided alignment-dependent atom- and Gaussian field-based 3D-QSAR have been performed on a dataset of 75 molecules. The robustness and predictive ability of the developed multifacet 3D-QSAR models were validated on different statistical parameters and found to be statistically fit. The favorable and unfavorable pharmacophoric features were mapped for each multifacet 3D-QSAR model based on three alignment sets (1–3). A five-point common pharmacophore hypothesis was generated separately for each set of alignments. The molecular dynamics simulations (up to 100 ns) were performed for the potent molecule from each alignment set (Compounds 12, 40 and 57) compared to reference standard linagliptin to study the binding energy and stability of target-ligand complexes. The MM-PBSA calculations revealed that the binding free energy and stability of compounds 12 (−40.324 ± 17.876 kJ/mol), 40 (−80.543 ± 21.782 kJ/mol) and 57 (−50.202 ± 16.055 kJ/mol) were better than the reference drug linagliptin (−20.390 ± 63.200 kJ/mol). The generated contour maps from structure-guided alignment-dependent multifacet 3D-QSAR models offer information about the structure–activity relationship (SAR) and ligand-target binding energy and stability data from MD simulation may be utilized to design and develop target selective xanthine-based novel DPP-4 inhibitors.

Dynamics

10.1080/07391102.2024.2329787

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Design and synthesis of novel 3,7-dihydro-1H-purine-2,6-diones as DPP-4 inhibitors: An in silico, in vitro and in vivo approach

European Journal of Medicinal Chemistry (2024)

Priya Bisht Arka Bhattacharya Asoke K Pal Rajveer Singh Sant Kumar Verma

10.1016/j.ejmech.2024.117160

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A comprehension on structure guided alignment dependent 3D-QSAR modelling, and molecular dynamics simulation on 2,4-thiazolidinediones as aldose reductase inhibitors for the management of diabetic complications

Journal of Biomolecular Structure and Dynamics (2023)

Priyadarshi Gautam Priya Bisht Anupam Gautam Ghanshyam Das Gupta Rajveer Singh

Aldose reductase is an oxo-reductase enzyme belonging to the aldo-keto reductase class. Compounds having thiazolidine-2,4-dione scaffold are reported as potential aldose reductase inhibitors for diabetic complications. The present work uses structure-guided alignment-dependent Gaussian field- and atom-based 3D-QSAR on a dataset of 84 molecules. 3D-QSAR studies on two sets of dataset alignment have been carried out to understand the favourable and unfavourable structural features influencing the affinity of these inhibitors towards the enzyme. Using common pharmacophore hypotheses, the five-point pharmacophores for aldose reductase favourable features were generated. The molecular dynamics simulations (up to 100 ns) were performed for the potent molecule from each alignment set (compounds 24 and 65) compared to reference standard tolrestat and epalrestat to study target-ligand complexes’ binding energy and stability. Compound 65 was most stable with better interactions in the aldose reductase binding pocket than tolrestat. The MM-PBSA study suggests compound 65 possessed better binding energy than reference standard tolrestat, i.e. −87.437 ± 19.728 and −73.424 ± 12.502 kJ/mol, respectively. The generated 3D-QSAR models provide information about structure–activity relationships and ligand-target binding energy. Target-specific stability data from MD simulation would be helpful for rational compound design with better aldose reductase activity.

Aldehyde Reductase

Ligand efficiency

10.1080/07391102.2023.2275190

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In silico De Novo Discovery of Novel Target-specific Drug-like Bidentate Inhibitors of PTP 1B

Letters in Drug Design & Discovery (2023)

Shalini Jaswal Kankan Roy Priya Bisht Priyadarshi Gautam Sant Kumar Verma

Background: Protein tyrosine phosphatase 1B (PTP 1B) is a recognized legitimate target for type 2 diabetes and obesity, collectively designated as ‘diabesity’, even though first-in-class inhibitor is still awaited. The main cause behind the unachieved target selectivity of investigated inhibitors is the high degree of sharing of structural homology between PTP 1B and other members of the PTP family. Objective: The present work aimed to discover target-specific inhibitors of PTP 1B with bidentate binding features on both the allosteric and active sites. Materials and Methods: We have implicated the amalgamated de novo designing, ADMET screening, and molecular docking simulations to discover novel drug-like allosteric inhibitors of PTP 1B. The LEA3D de novo designing platform was used to design novel thiazolidinediones (TZDs) from scratch in the core of the target on the strict constraints of defined molecular properties of drug-likeness. Molecular modelling and geometry optimization were done using the ChemOffice package. The druglikeness/ ADMET screening was performed using the TSAR package based on Lipinski’s filter. Molegro Virtual Docker (MVD) was used for the prediction of binding cavities in the target, estimation of ligandtarget binding affinities as well as mode of binding interactions. Results and Discussion: Novel TZDs (Molecules 1-8) were de novo designed successfully as drug-like target-specific inhibitors of PTP 1B. The interaction pattern and the energy contribution of ligand (Etotal, Eintra, Epair) and target (Epair) supported that the generated TZDs showed bidentate inhibition. Conclusion: The discovered TZDs can be developed as novel target-specific allosteric inhibitors of PTP 1B after the accomplishment of synthetic and pre-clinical interventions.

Docking (animal)

Binding affinities

10.2174/1570180820666230119163630

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