Works in Journal of Biomolecular Structure & Dynamics, 2022, Vol 40, Issue 18

Results: 35

Repurposing of the herbal formulations: molecular docking and molecular dynamics simulation studies to validate the efficacy of phytocompounds against SARS-CoV-2 proteins.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8405, doi. 10.1080/07391102.2021.1922095

By:

Joshi, Chinmayi;
Chaudhari, Armi;
Joshi, Chaitanya;
Joshi, Madhvi;
Bagatharia, Snehal

Publication type:

Article

Theoretical study of the vibrational properties of L-alanine and its zwitterionic form in the gas phase and in solution.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8560, doi. 10.1080/07391102.2021.1918580

By:

Rahmani, Myriam;
Benmalti, Mohammed El Amine

Publication type:

Article

Role of the transfer ribonucleic acid (tRNA) bound magnesium ions in the charging step of aminoacylation reaction in the glutamyl tRNA synthetase and the seryl tRNA synthetase bound with cognate tRNA.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8538, doi. 10.1080/07391102.2021.1914732

By:

Saha, Amrita;
Nandi, Nilashis

Publication type:

Article

Tridentate imidazole-based Schiff base metal complexes: molecular docking, structural and biological studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8602, doi. 10.1080/07391102.2021.1914171

By:

Reshma, R.;
Selwin Joseyphus, R.;
Arish, D.;
Reshmi Jaya, R. Jaya;
Johnson, J.

Publication type:

Article

Computational study to evaluate the potency of phytochemicals in Boerhavia diffusa and the impact of point mutation on cyclin-dependent kinase 2-associated protein 1.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8587, doi. 10.1080/07391102.2021.1914169

By:

Sahu, Satya Narayan;
Satpathy, Sneha Shriparna;
Mohanty, Chandana;
Pattanayak, Subrat Kumar

Publication type:

Article

In vitro and in silico growth inhibitory, anti-ovarian & anti-lung carcinoma effects of 1,5 diarylpenta-1,4-dien-3-one as synthetically modified curcumin analogue.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8569, doi. 10.1080/07391102.2021.1914166

By:

Chowrasia, Deepak;
Jafri, Asif;
Azad, Iqbal;
Rais, Juhi;
Sharma, Nisha;
Khan, Fahad;
Kumar, Ajay;
Kumar, Sudhir;
Arshad, Md

Publication type:

Article

Predictive hybrid paradigm for cytotoxic activity of 1,3,4-thiadiazole derivatives as CDK6 inhibitors against human (MCF-7) breast cancer cell line and its structural modifications: rational for novel cancer therapeutics.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8518, doi. 10.1080/07391102.2021.1913231

By:

Chukwuemeka, Prosper Obed;
Umar, Haruna Isiyaku;
Iwaloye, Opeyemi;
Oretade, Oluwaseyi Matthew;
Olowosoke, Christopher Busayo;
Oretade, Oyeyemi Janet;
Elabiyi, Michael Omoniyi

Publication type:

Article

Multifaceted role of drugs: a potential weapon to outsmart Mycobacterium tuberculosis resistance by targeting its essential ThyX.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8508, doi. 10.1080/07391102.2021.1913230

By:

Tanweer, Sana;
Jamal, Salma;
Mehra, Seema;
Saqib, Najumu;
Ahmad, Faraz;
Faizan;
Grover, Abhinav;
Grover, Sonam

Publication type:

Article

Integrated support vector machine and pharmacophore based virtual screening driven identification of thiophene carboxamide scaffold containing compound as potential PARP1 inhibitor.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8494, doi. 10.1080/07391102.2021.1913229

By:

Singh, Maninder;
Rajawat, Jyotika;
Kuldeep, Jitendra;
Shukla, Nidhi;
Mishra, Durga Prasad;
Siddiqi, Mohammad Imran

Publication type:

Article

Virtual screening of quinoline derived library for SARS-COV-2 targeting viral entry and replication.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8464, doi. 10.1080/07391102.2021.1913228

By:

Anju, Anju;
Chaturvedi, Shubhra;
Chaudhary, Vishakha;
Pant, Pradeep;
Hussain, Firasat;
Mishra, Anil Kumar

Publication type:

Article

Evaluation of the antiglycating potential of thymoquinone and its interaction with BSA.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8455, doi. 10.1080/07391102.2021.1912642

By:

Kumar, Dinesh;
Desa, Amisha;
Chougle, Sana;
Bhatkalkar, Shruti G.;
Sachar, Shilpee;
Selvaa Kumar, C.;
Ali, Ahmad

Publication type:

Article

Concentration-dependent mode of binding of drug oxatomide with DNA: multi-spectroscopic, voltammetric and metadynamics simulation analysis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8394, doi. 10.1080/07391102.2021.1911860

By:

Ponkarpagam, Sundararajan;
Mahalakshmi, Govindaraj;
Vennila, Kailasam N.;
Elango, Kuppanagounder P.

Publication type:

Article

Docking and molecular dynamics studies of potential new leads against DBL3x derived from chondroitin sulfate A (CSA): a new approach for the treatment of malaria.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8384, doi. 10.1080/07391102.2021.1911859

By:

Spadeto, Joao P. M.;
Cormanich, Rodrigo A.;
Franca, Tanos C. C.;
LaPlante, Steven R.;
Goncalves, Arlan S.

Publication type:

Article

Computational and SAXS-based structure insights of pectin acetyl esterase (CtPae12B) of family 12 carbohydrate esterase from Clostridium thermocellum ATCC 27405.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8437, doi. 10.1080/07391102.2021.1911858

By:

Ahmed, Jebin;
Kumar, Krishan;
Sharma, Kedar;
Fontes, Carlos M. G. A.;
Goyal, Arun

Publication type:

Article

Elucidation of the inhibitory activity of ivermectin with host nuclear importin α and several SARS-CoV-2 targets.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8375, doi. 10.1080/07391102.2021.1911857

By:

Bello, Martiniano

Publication type:

Article

Dissecting druggability of ABC transporter proteins in Mycobacterium species through network modeling.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8365, doi. 10.1080/07391102.2021.1911856

By:

Ingale, Prajakta;
Lad, Bhagwat;
Kabra, Ritika;
Singh, Shailza

Publication type:

Article

In silico validation of novel inhibitors of malarial aspartyl protease, plasmepsin V and antimalarial efficacy prediction.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8352, doi. 10.1080/07391102.2021.1911855

By:

Sharma, Prem Prakash;
Kumar, Sumit;
Kaushik, Kumar;
Singh, Archana;
Singh, Indrakant K.;
Grishina, Maria;
Pandey, Kailash C.;
Singh, Pushpendra;
Potemkin, Vladimir;
Poonam;
Singh, Geeta;
Rathi, Brijesh

Publication type:

Article

Synthesis, α-glucosidase and α-amylase inhibitory activities, acute toxicity and molecular docking studies of thiazolidine-2,4-diones derivatives.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8340, doi. 10.1080/07391102.2021.1911854

By:

Fettach, Saad;
Thari, Fatima Zahra;
Hafidi, Zakaria;
Tachallait, Hamza;
Karrouchi, Khalid;
El achouri, Mohammed;
Cherrah, Yahia;
Sefrioui, Hassan;
Bougrin, Khalid;
Faouzi, My El Abbes

Publication type:

Article

Modulation of proteasome activity by curcumin and didemethylcurcumin.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8332, doi. 10.1080/07391102.2021.1911853

By:

Khan, Tapan K.;
You, Youngki;
Nelson, Thomas J.;
Kundu, Subrata;
Pramanik, Saroj K.;
Das, Joydip

Publication type:

Article

The role of positive charged residue in the proton-transfer mechanism of two-domain laccase from Streptomyces griseoflavus Ac-993.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8324, doi. 10.1080/07391102.2021.1911852

By:

Gabdulkhakov, Azat;
Kolyadenko, Ilya;
Oliveira, Paulo;
Tamagnini, Paula;
Mikhaylina, Alisa;
Tishchenko, Svetlana

Publication type:

Article

Docking and molecular dynamics predicted B-DNA and dihydropyrimidinone selenoesters interactions elucidating antiproliferative effects on breast adenocarcinoma cells.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8261, doi. 10.1080/07391102.2021.1910569

By:

Benassi, Jean C.;
Barbosa, Flavio A. R.;
Candiotto, Graziâni;
Grinevicius, Valdelúcia M. A. S.;
Filho, Danilo Wilhelm;
Braga, Antônio L.;
Pedrosa, Rozangela C.

Publication type:

Article

G-Quadruplex binding of cavity-containing anthraquinonesulfonyl-β-cyclodextrin conjugate. Effect of encapsulation of ethidium bromide and berberine.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8301, doi. 10.1080/07391102.2021.1911849

By:

Soundarapandian, Suganthi;
Alexander, Aleyamma;
Pillai, Archana Sumohan;
Enoch, Israel V. M. V.;
Yousuf, Sameena

Publication type:

Article

Biomolecular interaction mechanism of an anticancer drug, pazopanib with human serum albumin: a multi-spectroscopic and computational approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8312, doi. 10.1080/07391102.2021.1911850

By:

Kandandapani, Salanee;
Kabir, Md. Zahirul;
Ridzwan, Nor Farrah Wahidah;
Mohamad, Saharuddin B.;
Tayyab, Saad

Publication type:

Article

Molecular insights into a mechanism of resveratrol action using hybrid computational docking/CoMFA and machine learning approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8286, doi. 10.1080/07391102.2021.1910572

By:

Pande, Akshara;
Manchanda, Mahesh;
Bhat, Hans Raj;
Bairy, Partha Sarathi;
Kumar, Navin;
Gahtori, Prashant

Publication type:

Article

The in silico mechanism of hVKOR interaction with acetaminophen and its metabolite, as well as N-acetyl cysteine: caution on application in COVID-19 patients.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8274, doi. 10.1080/07391102.2021.1910570

By:

Hashemi, S. Ali;
Kyani, Armita;
Bathaie, S. Zahra

Publication type:

Article

Deep-learning based repurposing of FDA-approved drugs against Candida albicans dihydrofolate reductase and molecular dynamics study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8420, doi. 10.1080/07391102.2021.1911851

By:

Joshi, Tanuja;
Pundir, Hemlata;
Chandra, Subhash

Publication type:

Article

Identification of potential inhibitors of Schistosoma mansoni purine nucleoside phosphorylase from neolignan compounds using molecular modelling approaches.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8248, doi. 10.1080/07391102.2021.1910073

By:

Cardoso, Fábio José Bonfim;
Xavier, Luciana Pereira;
Santos, Agenor Valadares;
Pereira, Humberto D'Muniz;
Santos, Lourivaldo da Silva;
Molfetta, Fábio Alberto de

Publication type:

Article

Synthesis of new urease enzyme inhibitors as antiulcer drug and computational study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8232, doi. 10.1080/07391102.2021.1910072

By:

Taha, Muhammad;
Ismail, Sukinah;
Imran, Syahrul;
Almandil, Noor Barak;
Alomari, Munther;
Rahim, Fazal;
Uddin, Nizam;
Hayat, Shawkat;
Zaman, Khalid;
Ibrahim, Mohamad;
Alghanem, Bandar;
Islam, Imadul;
Farooq, Rai Khalid;
Boudjelal, Mohamed;
Khan, Khalid Mohammed

Publication type:

Article

Identification of novel multitarget antitubercular inhibitors against mycobacterial peptidoglycan biosynthetic Mur enzymes by structure-based virtual screening.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8185, doi. 10.1080/07391102.2021.1908913

By:

Kumari, Madhulata;
Subbarao, Naidu

Publication type:

Article

Potential aggregation hot spots in recombinant human keratinocyte growth factor: a computational study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8169, doi. 10.1080/07391102.2021.1908912

By:

Shahbazi Dastjerdeh, Mansoureh;
Shokrgozar, Mohammad Ali;
Rahimi, Hamzeh;
Golkar, Majid

Publication type:

Article

In silico characterization of mutations circulating in SARS-CoV-2 structural proteins.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8216, doi. 10.1080/07391102.2021.1908170

By:

Periwal, Neha;
Rathod, Shravan B.;
Pal, Ranjan;
Sharma, Priya;
Nebhnani, Lata;
Barnwal, Ravi P.;
Arora, Pooja;
Srivastava, Kinshuk Raj;
Sood, Vikas

Publication type:

Article

A study of Pb<sup>2+</sup> induced unfolding and aggregation of arginine kinase from Euphausia superba: kinetics and computational simulation integrating study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8206, doi. 10.1080/07391102.2021.1908168

By:

Yin, Shang-Jun;
Lee, Jinhyuk;
Lim, Gyutae;
Chen, Zhongfa;
Qian, Guo-Ying;
Si, Yue-Xiu;
Park, Yong-Doo

Publication type:

Article

Binding of hydroxychloroquine and chloroquine dimers to palmitoyl-protein thioesterase 1 (PPT1) and its glycosylated forms: a computational approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8197, doi. 10.1080/07391102.2021.1908167

By:

Vergoten, Gérard;
Bailly, Christian

Publication type:

Article

Brassica juncea (L.) Czern. leaves alleviate adjuvant-induced rheumatoid arthritis in rats via modulating the finest disease targets - IL2RA, IL18 and VEGFA.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8155, doi. 10.1080/07391102.2021.1907226

By:

Lakshmanan, Dinesh Kumar;
Murugesan, Selvakumar;
Rajendran, Sasikala;
Ravichandran, Guna;
Elangovan, Abbirami;
Raju, Karthik;
Prathiviraj, Ragothaman;
Pandiyan, Ramya;
Thilagar, Sivasudha

Publication type:

Article

Multi technique investigation on interaction between 5-(2-thiazolylazo)-2,4,6-triaminopyrimidine and HSA and BSA.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 18, p. 8143, doi. 10.1080/07391102.2021.1906751

By:

Dezhampanah, Hamid;
Moghaddam Pour, Amineh Mousazadeh

Publication type:

Article