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In silico prediction of phytoconstituents from Ehretia laevis targeting TNF-αin arthritis

Digital Chinese Medicine 2021年第3期4卷 180-190页

作者： Subhash R.Yende Sapan k.Shah sumit k.arora keshav S.Moharir Govind k.Lohiya Department of Pharmacology Gurunanak College of PharmacyNagpurMaharashtra 440026India Department of Pharmaceutical Chemistry Priyadarshini J.L.College of PharmacyNagpurMaharashtra 440016India Department of Pharmacognosy and Phytochemistry Gurunanak College of PharmacyNagpurMaharashtra 440026India Department of Pharmaceutics Gurunanak College of PharmacyNagpurMaharashtra 440026India

Objective Rheumatoid arthritis(RA)is an autoimmune disease involving the synovial lining of the major *** therapies have noteworthy side *** study involved in silico evaluation of Ehretia laevis(***)phytoconstituents targeting tumor necrosis factor-α(TNF-α).Methods Molecular docking studies performed to investigate the binding pattern of the plant *** phytoconstituents along with the crystal structure of TNF-α(PDB ID:2 AZ5)using AutoDock Vina followed by a study of interacting amino acid residues and their influence on the inhibitory potentials of the active *** the pharmacokinetic profile and toxicity screening carried out using Swiss ADME and pk *** The docked results suggest that lupeol(-9.4 kcal/mol)andα-amyrin(-9.4 kcal/mol)has best affinity towards TNF-αcompared to standard drug thalidomide(-7.4 kcal/mol).The active chemical constituents represents better interaction with the conserved catalytic residues,leading to the inhibition/blockade of the TNF-α-associated signaling pathway in ***,pharmacokinetics and toxicity parameters of these phytochemicals were within acceptable limits according to ADMET *** The binding potential of phytoconstituents targeting TNF-αshowed promising ***,it encourages the traditional use of *** and provides vital information on drug development and clinical treatment.

关键词： Rheumatoid arthritis Ehretia laevis In silico Molecular docking Pharmacokinetics Tumor necrosis factor-α(TNF-α) Lupeol α-Amyrin

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Investigation of 58Ni(n, p)58Co reaction cross-section with covariance analysis

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Chinese Physics C 2024年第2期48卷 78-90页

作者： Akash Hingu S.Mukherjee Siddharth Parashari arora Sangeeta A.Gandhi Mahima Upadhyay Mahesh Choudhary sumit Bamal Namrata Singh G.Mishra Sukanya De Saurav Sood Sajin Prasad G.Saxena Ajay kumar R.G.Thomas B.k.Agrawal k.katovsky A.kumar Department of Physics Faculty of ScienceThe M.S.University of BarodaVadodara 390002India Faculty of Electrical Engineering and Communication Brno University of TechnologyBrnoCzech Republic Department of Physics Faculty of ScienceUniversity of ZagrebBijenička c.32Zagreb 10000Croatia Department of Physics University Institute of SciencesChandigarh UniversityGharuanMohali 140413PunjabIndia Department of Physics Banaras Hindu UniversityVaranasi 221005India Horia Hulubei National Institute for Physics and Nuclear Engineering Măgurele 077125Romania Nuclear Physics Division Bhabha Atomic Research CentreMumbai 400085India Health Physics Division Bhabha Atomic Research CentreMumbai 400085India Department of Physics(H&S) Government Women Engineering CollegeAjmer 305002India Saha Institute of Nuclear Physics Kolkata 700064India Homi Bhabha National Institute Anushakti NagarMumbai 400094India

The excitation function of the 58Ni(n,p)58Co reaction was measured using the well-established neutron activation technique andγ-ray *** in the energy range of 1.7 to 2.7 MeV were generated using the 7Li(p,n)*** neutron flux was measured using the standard 115In(n,n’)115mIn monitor *** results of the neutron spectrum averaged cross-section of 58Ni(n,p)58Co reactions were compared with existing cross-section data available in the EXFOR data library as well as with various evaluated data libraries such as ENDF/B-VIII.0,JEFF-3.3,JENDL-4.0,and *** calculations were performed using the nuclear reaction code *** nuclear level density(NLD)models were tested,and their results were compared with the present *** NLDs were also obtained through the spectral distribution method(SDM).The cross-section results,along with the absolute errors,were obtained by investigating the uncertainty propagation and using the covariance *** forγ-ray true coincidence summing,low-energy background neutrons,andγ-ray self attenuation were *** experimental cross-section obtained in the present study is consistent with previously published experimental data,evaluated libraries,and theoretical calculations carried out using the TALYS code.

关键词： nuclear reactions (n,p)reaction cross-section measurement covariance analysis nuclear level density

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Pseudoaneurysm of profunda femoris artery following dynamic hip screw fixation for intertrochanteric femoral fracture

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Chinese Journal of Traumatology 2013年第4期16卷 233-236页

作者： Shailendra Singh sumit arora Ankit Thora Ram Mohan, sumit Sural Anti Dhal Maulana Azad Medical College & Associated Lok NayakHospital New Delhi India

Dynamic hip screw fixation is a com- monly performed procedure for internal fixation of intertro- chanteric femoral fractures. Arterial injury following the operative fixation is a rare but serious event. We present a patient who developed pseudoaneurysm ofprofunda femo- ris artery after internal fixation of intertrochanteric fracture with a dynamic hip screw. The diagnosis was confirmed by angiographic study and it was successfully treated by coil embolization.

关键词： Hip fractures Bone screws Arteries Aneurysm, falseHip fractures Bone screws Arteries Aneurysm, false

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Missed posterior shoulder dislocation with malunited proximal humerus fracture

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Chinese Journal of Traumatology 2013年第6期16卷 375-378页

作者： Sunil kumar Rajesh kumar Chopra Abhishek kashyap sumit arora Central Institute of Orthopaedics Vardhman MahavirMedical College & Safdarjung Hospital New Delhi 110029India

Posterior dislocation of the shoulder may be missed or neglected at initial presentation especially in developing *** present a case of 40-year-old Indian man who had 3-month missed posterior dislocation of the right shoulder along with malunited fracture of the anatomical neck of the *** reduction and stabilization with modified McLaughlin procedure was *** osteotomy of proximal humerus had to be performed as supplementary procedure to keep the humeral head stable in glenoid cavity during functional range of *** patient had excellent result of the shoulder at 3 years follow-up.

关键词： Shoulder dislocation Humerus Os-teotomy

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Preventable iatrogenic cause of foot-drop in knee injuries with literature review

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Chinese Journal of Traumatology 2022年第4期25卷 224-231页

作者： Anant krishna sumit arora Rakesh Goyal Manish kumar Nirup Naik Manoj kumar Department of Orthopaedics All India Institute of Medical SciencesAnsari NagarNew Delhi110029India Department of Orthopaedic Surgery Maulana Azad Medical College&Associated Lok Nayak HospitalNew Delhi110002India

Purpose Common peroneal nerve palsy is quite disabling and every effort should be made to prevent its injury during the *** We retrospectively reviewed the prospectively collected data of 7 cases of tibial plateau fractures in association with proximal fibula fracture from January 2019 to September 2019 who presented to emergency room of our *** In addition to fibular neck fracture,the first case had type 6 tibial plateau displaced fracture and the second case had displaced acetabular fracture with instability of knee with tibial tuberosity *** peroneal nerve palsy developed following application of distal tibial skeletal traction in both the *** 6 such cases remained neurologically intact as traction was not applied to *** Such iatrogenic complication could have been prevented if the injury pattern of"concomitant medial and lateral columns"of the proximal leg is kept in mind by the treating surgeon before applying skeletal traction.

关键词： Common peroneal neuropathies Tibial plateau fractures Proximal fibula fractures Traction palsy

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Identification of Potential Flavonoid Inhibitors of the SARS-CoV-2 Main Protease 6YNQ:A Molecular Docking Study

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Digital Chinese Medicine 2020年第4期3卷 239-248页

作者： sumit arora GOVIND Lohiya kESHAV Moharir SAPAN Shah SUBHASH Yende Pharmacognosy and Phytochemistry Department Gurunanak College of PharmacyNagpurMaharashtra 440026India Pharmaceutics Department Gurunanak College of PharmacyNagpurMaharashtra 440026India Pharmaceutical Chemistry Department Priyadarshini J.L.College of PharmacyNagpurMaharashtra 440016India Pharmacology Department Gurunanak College of PharmacyNagpurMaharashtra 440026India

Objective Severe acute respiratory syndrome coronavirus 2(SARS-CoV-2),the causative agent for coronavirus disease 2019(COVID-19),is responsible for the recent global *** there are no effective drugs or vaccines available for SARS-CoV-2,we investigated the potential of flavonoids against SARS-CoV-2 main protease *** In silico molecular simulation study against SARS-CoV-2 main protease *** Among the 21 selected flavonoids,rutin demonstrated the highest binding energy(−8.7 kcal/mol)and displayed perfect binding with the catalytic *** Our study demonstrates the inhibitory potential of flavonoids against SARS-CoV-2 main protease *** computational simulation studies support the hypothesis that flavonoids might be helpful for the treatment of COVID-19.

关键词： COVID-19 SARS-CoV-2 Protease 6YNQ In silico Molecular simulation Virtual drug screening Flavonoids

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Rare double fracture-dislocation of the thumb： a case report and review of the literature

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Chinese Journal of Traumatology 2013年第4期16卷 240-242页

作者： Davinder Singh Loveneesh G krishna Sunil Dhaka Surender kumar sumit arora Central Institute of Orthopaedics Vardhman MahavirMedical College & Safdarjung Hospital New Delhi 110029India

Simultaneous fracture/dislocation of the thumb carpometacarpal （CMC）joint and dislocation of the metacarpophalangeal （MCP） joint is considered as a rare injury pattern. We report an unusual case of dorsal disloca- tion of MCP joint of the thumb associated with extraarticular fracture of the base of the first metacarpal in a 28-year-old man. The dislocation of MCP joint had been missed during initial presentation at a peripheral centre. The patient made an uneventful recovery following open reduction and fixa- tion with 1.25 mm kirschner wire of the MCP joint along with repair of the ulnar collateral ligament. This injury pat- tern has not been previously reported to the best of our knowledge in the English-language based medical literature.

关键词： Carpometacarpaljoints Metacarpopha- langeal joint Thumb

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Ipsilateral open anterior hip dislocation and open pos- terior elbow dislocation in an adult

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Chinese Journal of Traumatology 2014年第1期17卷 60-62页

作者： Sunil kumar Akhilesh Rathi Sunil Sehrawat Vikas Gupta Jatin Talwar sumit arora Central Institute of Orthopaedics Vardhman Mahavir Medical College & Associated Safdarjung Hospital New Delhi 110029 India

Open anterior dislocation of the hip is a very rare injury, especially in adults. It is a hyperabduction, external rotation and extension injury. Its combination with open posterior dislocation of the elbow has not been de- scribed in English language-based medical literature. Pri- mary resuscitation, debridement, urgent reduction of dislocation, and adequate antibiotic support resulted ingood clinical outcome in our patient. At 18 months follow- up, no signs of avascular necrosis of the femoral head or infection were observed.

关键词： Dislocations Elbow joint Hipdislocation Adult

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Exploring the phytoconstituents targeting TNF-αas potential lead compounds to treat inflammatory diseases:an in-silico approach

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Digital Chinese Medicine 2022年第3期5卷 264-275页

作者： sumit arora Pallavi Rushiya kalpana Tirpude Nidhi Sapkal Subhash Yende Abhay Ittadwar Sapan Shah Department of Pharmacognosy and Phytochemistry Gurunanak College of PharmacyNagpurMaharashtra 440026India Department of Pharmaceutical Chemistry Gurunanak College of PharmacyNagpurMaharashtra 440026India Department of Pharmacology Gurunanak College of PharmacyNagpurMaharashtra 440026India Department of Pharmaceutical Chemistry Priyadarshini J.L.College of PharmacyNagpurMaharashtra 440016India

Objective To explore the anti-inflammatory phytoconstituents from various plant sources as tumour necrosis factor-α(TNF-α)-inhibitor,a mediator involved in the inflammatory disorder,by in silico molecular *** Based on previous findings,we performed the in silico assessment of anti-inflammatory phytoconstituents from different medicinal plants to understand their binding patterns against TNF-α(PDB ID:6OP0)using AutoDock *** docking was performed by setting a grid box(25×25×25)Åcentered at[-12.817×(-1.618)×19.009]A with 0.375A of grid ***,Discovery Studio Client 2020 program was utilized to assess two-and three-dimensional(2D and 3D)hydrogen-bond interactions concerning an amino acid of target and *** properties were reported using the Lipinski’s rule and SwissADME database to support the in silico *** From the selected medicinal plants,more than 200 phytocompounds were screened against TNF-α protein with binding scores in the range of -12.3 to -2.5 kcal/*** them,emodin,aloe-emodin,pongamol,purpuritenin,semiglabrin,ellagic acid,imperatorin,α-tocopherol,and octanorcucurbitacin A showed good binding affinity as -10.6,-10.0,-10.5,-10.1,-11.2,-10.3,-10.1,-10.1,and -10.0 kcal/mol,***,the absorption,distribution,metabolism,excretion,and toxicology(ADMET)profiles were well within acceptable *** Based on our preliminary findings,we conclude that the selected phytoconstituents have the potential to be good anti-inflammatory candidates by inhibiting the TNF-α *** compounds can be further optimized and validated as new therapeutic components to develop more effective and safe anti-inflammatory drugs.

关键词： Inflammation Tumour necrosis factor-α(TNF-α) Medicinal plants Phytoconstituents Molecular docking Absorption,distribution,metabolism,excretion,and toxicology(ADMET) studies

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Authors＇ reply

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Chinese Journal of Traumatology 2013年第6期16卷 320-320页

作者： sumit arora Shailendra Singh Anil Dhal Central Institute of Orthopaedics Vardhman Mahavir Medical College & Safdarjung Hospital New Delhi 110029 India Flinders Medical Centre & Repatriation General Hospital Adelaide Australia Department of Orthopaedic Surgery Maulana Azad Medical College & Associated Lok Nayak Hospital New Delhi 110002 India

To the editor： The authors are thankful for the interest in our article by the author of letter to editor. The point wise response is as follows.

关键词：作者回复编辑器

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