Ashish Patel

Kamdhenu University

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Steven O. Smith

Stony Brook University

Shailendra K. Gupta

University of Rostock

Markus Eilers

Stony Brook University

Tanushree Chatterjee

National Institute of Technology Raipur

Soumya Khare

Chhattisgarh Swami Vivekanand Technical University

E. V. Getmanova

Institute of Synthetic Polymeric Materials

Evan Crocker

Arkema (United States)

Philip J. Reeves

University of Essex

Mordechai Sheves

Weizmann Institute of Science

Sarah Williams

Florida State University

Cooperative Institutions

Novartis (United States)

Novartis (Switzerland)

University of Pittsburgh

Novartis Institutes for BioMedical Research

University of Pittsburgh Medical Center

Piramal (India)

Massachusetts Institute of Technology

Weizmann Institute of Science

Stony Brook University

Chhattisgarh Swami Vivekanand Technical University

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Changes in Interhelical Hydrogen Bonding upon Rhodopsin Activation

Journal of Molecular Biology (2005)

Ashish Patel Evan Crocker Philip J. Reeves E. V. Getmanova Markus Eilers

Magic angle spinning

Imidazole

Chemical shift

10.1016/j.jmb.2005.01.069

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Citations (103)

Discovery and Optimization of DNA Gyrase and Topoisomerase IV Inhibitors with Potent Activity against Fluoroquinolone-Resistant Gram-Positive Bacteria

Journal of Medicinal Chemistry (2021)

Guillaume Lapointe Colin K. Skepper Lauren M. Holder Duncan Armstrong Cornelia Bellamacina

Herein, we describe the discovery and optimization of a novel series that inhibits bacterial DNA gyrase and topoisomerase IV via binding to, and stabilization of, DNA cleavage complexes. Optimization of this series led to the identification of compound 25, which has potent activity against Gram-positive bacteria, a favorable in vitro safety profile, and excellent in vivo pharmacokinetic properties. Compound 25 was found to be efficacious against fluoroquinolone-sensitive Staphylococcus aureus infection in a mouse thigh model at lower doses than moxifloxacin. An X-ray crystal structure of the ternary complex formed by topoisomerase IV from Klebsiella pneumoniae, compound 25, and cleaved DNA indicates that this compound does not engage in a water–metal ion bridge interaction and forms no direct contacts with residues in the quinolone resistance determining region (QRDR). This suggests a structural basis for the reduced impact of QRDR mutations on antibacterial activity of 25 compared to fluoroquinolones.

Topoisomerase IV

Quinolone

10.1021/acs.jmedchem.1c00375

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Citations (16)

Molecular Docking and Molecular Dynamic Simulation of Andrographoilde and HDAC2 Inhibitor an Approach to Manage for Beta Thalassemia

SSRN Electronic Journal (2022)

Soumya Khare Tanushree Chatterjee Shailendra K. Gupta Ashish Patel

In novel therapeutics molecules, insilico drug discovery is an emerging and effective alternative for identification. Thalassemia is a group of anaemia that result from inherited defect in the production of haemoglobin. Patients with thalassemia do not produce sufficient beta cells because their cells cannot produce beta polypeptide chain of haemoglobin. During gestation fetal haemoglobin (HbF) is the major haemoglobin present. Beta globin chain in thalassemia patients is stabilized by γ globin which combines to form fetal haemoglobin. The property of inducing gamma globin gene expression by the search for bioactive molecules exhibiting is of great interest. Several therapeutic approaches are using to reactivating fetal haemoglobin and increasing its concentration. One of the approaches is histone deacetylase which plays an important role in beta thalassemia diseases. As a result, the goal of this research was to find alternative therapeutic molecules made from natural inducers that had fewer side effects than traditional medications for treating beta thalassemia. We used Schrodinger suites to develop computational approaches for estimating drug and target binding affinities. The target enzyme's sequence alignments contain 539 amino acid residues, and bioactive chemicals that act as ligand molecules were acquired from the plant Andrographis paniculata . We used molecular docking, molecular dynamic simulation, and ADME analysis. The current study explores the binding pattern of Andrographoilde and Vorinostat (SAHA) against their target protein (PDBIDs: 6G3O), respectively using molecular docking and dynamic simulation (MD) approaches. The molecular docking results show that Andrographoilde binds within the active region of HDAC2 inhibitors by forming hydrogen bonds against ASP104 and TYR 308 respectively. However, the Vorinostat interacts with TYR 308, GLY 142, ARE39 and GLY 154 respectively. Using Molecular Dynamics, the Root Mean Square Deviation and Fluctuation (RMSD/F) graphs show that Andrographoilde residual fluctuations and RMSD value (0.4 nm) was much better compared to Vorinostat (0.36 nm). Moreover, the radius of gyration (Rg) results also depicts the significance of Andrographoilde docked complex compared to Vorinostat through residual compactness. Our comparative results show that Andrographoilde may be a similar therapeutic agent for managing beta thalassemia as compare to Vorinostat.

Docking (animal)

10.2139/ssrn.4133074

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Abstract 12358: Oral Iron Supplementation is Associated With Lower Pulmonary Vascular Resistance in Patients With Pulmonary Hypertension and Heart Failure With Preserved Ejection Fraction

Circulation (2021)

Yicheng Tang Ashish Patel Haris Rahman Sae Jang Adam Handen

Introduction: Pulmonary hypertension (PH) associated with left heart disease can be stratified as isolated post-capillary (IpcPH) or combined pre and postcapillary (CpcPH) on the basis of a normal or elevated pulmonary vascular resistance (PVR). While CpcPH carries a poor prognosis, the mechanistic determinants of PVR in this population remain undefined. We hypothesize that discrepant medication usage between hemodynamic extremes of IpcPH and CpcPH may underlie this phenotypic divergence. Methods: Invasive hemodynamics were obtained at UPMC between 2008 and 2018. 4,567 patients met diagnostic criteria for Group 2 PH (mean pulmonary artery pressure [mPAP] ≥ 25mmHg, pulmonary artery wedge pressure [PAWP] > 15mmHg) based on the 2013 definition. Patients were classified as having extreme IpcPH (PVR<2WU, N=414) or CpcPH (PVR>4WU, N=172). Patients with overlapping PH diagnoses were excluded. Preserved ejection fraction was defined as a left ventricular EF >40%. Follow-up analyses were conducted on an independent set of PH-HFpEF patients with two RHCs more than 90 days apart inclusive of all PVRs (N=46). Results: Compared to IpcPH (N=127), patients with CpcPH (N=47) were prescribed anticoagulants (53.19 vs. 19.69%, p<0.001) more frequently and oral iron supplements less frequently (4.26 vs. 20.47%, p=0.010). Red cell distribution width (RDW), a marker of iron deficiency, was significantly higher in CpcPH (16.57 vs. 15.24%, p=0.007). In PH-HFpEF patients with successive RHCs, change in PVR correlated positively with change in RDW (p=0.002). Compared to iron naïve patients (N=30), iron initiation (N=7) between RHCs was associated with a lower change in PVR (-1.05 vs. +0.66WU, p=0.008). Conclusions: In a PH-HFpEF cohort, iron supplementation was associated with lower PVR, suggesting that iron deficiency may contribute to vascular remodeling in PH-HFpEF.

10.1161/circ.144.suppl_1.12358

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Identification of insilico 3D structure of amylase (Drosophila melanogaster) and comparative computational studies

Journal of Engineering and Technology (2009)

Ashish Patel Ruby Dewangan Sheetal Khatri Jyotsana Choubey Shailendra K. Gupta

Comparative studies are useful in the prediction of validated 3D structure of a query protein (Amylase). Modeler is used for structure prediction of amylase. All the structural models are verified by results of ramachandran plot, Whatif server, Prosa (ll) and Procheck (Checks the stereochemical quality of a protein structure, producing a number of postscript plots analyzing its overall and residue-by- residue geometry. Predicted and validated structure (after comparative study) is useful in structure based drug designing, protein-DNA interactions, study of protein-protein interactions and protein-ligand binding. Amylase is an enzyme that breaks down starch into sugar. Amylase is present in human saliva, where it begins the chemical process of digestion. The pancreas also makes amylase (alpha amylase) to break down dietary starch into disaccharides which are converted by other enzymes to glucose to supply the body with energy. There are 3 subunits of amylase, α, β and γ. A higher than normal concentration may reflect one of several medical conditions, including acute inflammation of the pancreas, macroamylasemia and perforated peptic ulcer, urine and blood amylase levels may also be elevated with a variety of other conditions, such as ovarian cancer, lung cancer, tubal pregnancy, mumps, intestinal obstruction, or perforated ulcers. Key words: Amylase, ramachandran plot, stereochemical, 3D structure, modeler.

Ramachandran plot

10.5897/jetr.9000043

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Citations (5)

Single Institution Experience of the Effect of Adjuvant Radiation on Outcomes for Patients with Uterine Carcinosarcoma

International Journal of Radiation Oncology*Biology*Physics (2023)

R. Tobillo Helen Grace K. Sykes Martin Nadia Ali Ashish Patel

Carcinosarcoma

Lymphovascular invasion

External beam radiotherapy

10.1016/j.ijrobp.2023.06.1852

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PREVALENCE AND IMPACT OF LIVER DYSFUNCTION IN SICKLE CELL DISEASE PATIENTS IN CHHATTISGARH: A CLINICAL AND EPIDEMIOLOGICAL STUDY.

Global Journal For Research Analysis (2024)

P.K. Patra Ashish Patel Mukesh Kumar Verma Prashant Nigam

Background: Sickle cell disease (SCD) is a genetic disorder that affects the liver and other organs. Liver dysfunction is a common complication of SCD, but its prevalence and characteristics are not well understood in the Bilaspur population of Chhattisgarh. Objective: To investigate the prevalence and characteristics of liver dysfunction in SCD patients in Bilaspur, Chhattisgarh. Methods: This prospective cross-sectional study included 250 SCD patients from Bilaspur, Chhattisgarh. Liver function tests (LFTs) were performed to assess liver dysfunction. Results: The prevalence of liver dysfunction was high in SCD patients, with 60% having elevated liver enzymes. Aspartate transaminase (AST) and alkaline phosphatase (ALP) levels with or without hyperbilirubinemia were present in SCD patients compared to controls. Hyperbilirubinemia was a common feature, with 48% of patients having elevated bilirubin levels. Liver biopsy was associated with a high risk of complications and should be used sparingly. Conclusion: Liver dysfunction is a common complication of SCD in Bilaspur, Chhattisgarh. Elevated liver enzymes, particularly AST and ALP, and hyperbilirubinemia were common features. Exchange transfusion may be preferable to partial exchange or additive transfusions for future management. Further studies are neededtobetterunderstandthenaturalhistoryof sicklecellhepatopathyandtodevelopeffectivetherapeutic interventions.

Liver dysfunction

10.36106/gjra/9501949

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Peptidomics-based identification of antihypertensive and antidiabetic peptides from sheep milk fermented using Limosilactobacillus fermentum KGL4 MTCC 25515 with anti-inflammatory activity: in silico, in vitro, and molecular docking studies

Frontiers in Chemistry (2024)

Rinkal Pipaliya Bethsheba Basaiawmoit Amar Sakure Ruchika Maurya Mahendra Bishnoi

This study investigated the synthesis of bioactive peptides from sheep milk through fermentation with Limosilactobacillus fermentum KGL4 MTCC 25515 strain and assessed lipase inhibition, ACE inhibition, α-glucosidase inhibition, and α-amylase inhibition activities during the fermentation process. The study observed the highest activities, reaching 74.82%, 70.02%, 72.19%, and 67.08% (lipase inhibition, ACE inhibition, α-glucosidase inhibition, and α-amylase inhibition) after 48 h at 37°C, respectively. Growth optimization experiments revealed that a 2.5% inoculation rate after 48 h of fermentation time resulted in the highest proteolytic activity at 9.88 mg/mL. Additionally, fractions with less than 3 kDa of molecular weight exhibited superior ACE-inhibition and anti-diabetic activities compared to other fractions. Fermentation of sheep milk with KGL4 led to a significant reduction in the excessive production of NO, TNF-α, IL-6, and IL-1β produced in RAW 267.4 cells upon treatment with LPS. Peptides were purified utilizing SDS-PAGE and electrophoresis on 2D gels, identifying a maximum number of proteins bands ranging 10–70 kDa. Peptide sequences were cross-referenced with AHTPDB and BIOPEP databases, confirming potential antihypertensive and antidiabetic properties. Notably, the peptide (GPFPILV) exhibited the highest HPEPDOCK score against both α-amylase and ACE.

IC50

10.3389/fchem.2024.1389846

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Citations (3)

402 Viral and cellular determinants of hepatitis c virus envelope-heparan sulfate interaction

Journal of Hepatology (2006)

Heidi Barth EK Schnober E. Zhang Robert J. Linhardt Erik Depla

Envelope (radar)

10.1016/s0168-8278(06)80402-2

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Citations (10)

Dipolar assisted rotational resonance NMR of tryptophan and tyrosine in rhodopsin