Journal of Biomolecular Structure and Dynamics, Volume 40, Issue 19 (2022)

Browse this journal
Sample our Bioscience journals, sign in here to start your access, Latest two full volumes FREE to you for 14 days

Journal of Biomolecular Structure and Dynamics, Volume 40, Issue 19 (2022)

See all volumes and issues
Vol 42, 2024 Vol 41, 2023 Volume 40, 2022 Vol 39, 2021 Vol 38, 2020 Vol 37, 2019 Vol 36, 2018 Vol 35, 2017 Vol 34, 2016 Vol 33, 2015 Vol 32, 2014 Vol 31, 2013 Vol 30, 2012 Vol 29, 2011-2012 Vol 28, 2010-2011 Vol 27, 2009-2010 Vol 26, 2008-2009 Vol 25, 2007-2008 Vol 24, 2006-2007 Vol 23, 2005-2006 Vol 22, 2004-2005 Vol 21, 2003-2004 Vol 20, 2002-2003 Vol 19, 2001-2002 Vol 18, 2000-2001 Vol 17, 1999-2000 Vol 16, 1998-1999 Vol 15, 1997-1998 Vol 14, 1996-1997 Vol 13, 1995-1996 Vol 12, 1994-1995 Vol 11, 1993-1994 Vol 10, 1992-1993 Vol 9, 1991-1992 Vol 8, 1990-1991 Vol 7, 1989-1990 Vol 6, 1988-1989 Vol 5, 1987-1988 Vol 4, 1986-1987 Vol 3, 1985-1986 Vol 2, 1984-1985 Vol 1, 1983-1984
Download citations Download PDFs

Research Articles

Article
Cameroonian medicinal plants as potential candidates of SARS-CoV-2 inhibitors
Romuald Tematio Fouedjou, Samir Chtita, Mohamed Bakhouch, Salah Belaidi, Mebarka Ouassaf, Loris Alvine Djoumbissie, Léon Azefack Tapondjou & Faizan Abul Qais
Pages: 8615-8629
Published online: 28 Apr 2021
AbstractforCameroonian medicinal plants as potential candidates of SARS-CoV-2 inhibitors | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
  • 305 Views
  • 17 CrossRef citations
  • 0Altmetric
Article
DFT computational study of trihalogenated aniline derivative’s adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P)
Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Savaş Kaya & Goncagül Serdaroglu
Pages: 8630-8643
Published online: 20 Apr 2021
AbstractforDFT computational study of trihalogenated aniline derivative’s adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P) | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 410 Views
  • 10 CrossRef citations
  • 0Altmetric
Article
Identification and validation of potent Mycobacterial proteasome inhibitor from Enamine library
Rashmi Tyagi, Mitul Srivastava, Baldeep Singh, Shingini Sharma, Ramendra Pati Pandey, Shailendra Asthana, Dhruv Kumar & V. Samuel Raj
Pages: 8644-8654
Published online: 06 May 2021
AbstractforIdentification and validation of potent Mycobacterial proteasome inhibitor from Enamine library | Full Text | References | PDF (2.8 MB) | EPUB
  • 322 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Synthesis, dielectric properties, molecular docking and ADME studies of pyrrole-3-ones
İrfan Çapan, Mehmet Gümüş, Halil Gökce, Hidayet Çetin, Yusuf Sert & İrfan Koca
Pages: 8655-8671
Published online: 23 Apr 2021
AbstractforSynthesis, dielectric properties, molecular docking and ADME studies of pyrrole-3-ones | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
  • 590 Views
  • 18 CrossRef citations
  • 0Altmetric
Article
Combined use of the hepatitis C drugs and amentoflavone could interfere with binding of the spike glycoprotein of SARS-CoV-2 to ACE2: the results of a molecular simulation study
Kateryna V. Miroshnychenko & Anna V. Shestopalova
Pages: 8672-8686
Published online: 26 Apr 2021
AbstractforCombined use of the hepatitis C drugs and amentoflavone could interfere with binding of the spike glycoprotein of SARS-CoV-2 to ACE2: the results of a molecular simulation study | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 1074 Views
  • 6 CrossRef citations
  • 0Altmetric
Article
Identification of selective LdDHFR inhibitors using quantum chemical and molecular modeling approach
Vishnu Kumar Sharma, Deepika Kathuria & Prasad V. Bharatam
Pages: 8687-8695
Published online: 27 Apr 2021
AbstractforIdentification of selective LdDHFR inhibitors using quantum chemical and molecular modeling approach | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 148 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Virtual discovery of a hetero-cyclic compound from the Universal Natural Product Database (UNPD36) as a potential inhibitor of interleukin-33: molecular docking and dynamic simulations
Rahma Muhammad Adamu, Rita Majumdhar Singh, Mohammed Auwal Ibrahim & Abdullahi Ibrahim Uba
Pages: 8696-8705
Published online: 24 Apr 2021
AbstractforVirtual discovery of a hetero-cyclic compound from the Universal Natural Product Database (UNPD36) as a potential inhibitor of interleukin-33: molecular docking and dynamic simulations | Full Text | References | PDF (2.3 MB) | EPUB
  • 184 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Bingham deep neural and oppositional fish swarm optimized protein structure prediction
Varanavasi Nallasamy & Malarvizhi S.
Pages: 8706-8724
Published online: 06 May 2021
AbstractforBingham deep neural and oppositional fish swarm optimized protein structure prediction | Full Text | References | PDF (3.6 MB) | EPUB
  • 103 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
In-silico screening and identification of potential inhibitors against 2Cys peroxiredoxin of Candidatus Liberibacter asiaticus
Deena Nath Gupta, Vikram Dalal, Brajesh Kumar Savita, Poonam Dhankhar, Dilip Kumar Ghosh, Pravindra Kumar & Ashwani Kumar Sharma
Pages: 8725-8739
Published online: 03 May 2021
AbstractforIn-silico screening and identification of potential inhibitors against 2Cys peroxiredoxin of Candidatus Liberibacter asiaticus | Full Text | References | PDF (4.3 MB) | EPUB | Supplemental
  • 669 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Structure, DFT studies and evaluation of catechol oxidase (CO) mimic activity of mononuclear Co(II) complexes derived from aminoalcohols: an experimental and theoretical approach
Mantasha I.Mohd Zeeshan, Oval Yadav, Azaj Ansari, Khalil M. A. Qasem, Muhammad Nadeem Akhtar, Murad A. AlDamen & M. Shahid
Pages: 8740-8751
Published online: 06 May 2021
AbstractforStructure, DFT studies and evaluation of catechol oxidase (CO) mimic activity of mononuclear Co(II) complexes derived from aminoalcohols: an experimental and theoretical approach | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 142 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Novel inhibitors with sulfamethazine backbone: synthesis and biological study of multi-target cholinesterases and α-glucosidase inhibitors
Cüneyt Türkeş, Suleyman Akocak, Mesut Işık, Nebih Lolak, Parham Taslimi, Mustafa Durgun, İlhami Gülçin, Yakup Budak & Şükrü Beydemir
Pages: 8752-8764
Published online: 05 May 2021
AbstractforNovel inhibitors with sulfamethazine backbone: synthesis and biological study of multi-target cholinesterases and α-glucosidase inhibitors | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
  • 919 Views
  • 32 CrossRef citations
  • 0Altmetric
Article
Design, synthesis, structural and molecular characterization, toxicity, psychotropic activity and molecular docking evaluation of a novel phenytoin derivative: 3-decyl-5,5-diphenylimidazolidine-2,4-dione
Walid Guerrab, Meryem El Jemli, Jihane Akachar, Güneş Demirtaş, Joel T. Mague, Jamal Taoufik, Azeddine Ibrahimi, M’Hammed Ansar, Katim Alaoui & Youssef Ramli
Pages: 8765-8782
Published online: 10 May 2021
AbstractforDesign, synthesis, structural and molecular characterization, toxicity, psychotropic activity and molecular docking evaluation of a novel phenytoin derivative: 3-decyl-5,5-diphenylimidazolidine-2,4-dione | Full Text | References | PDF (4.4 MB) | EPUB
  • 246 Views
  • 9 CrossRef citations
  • 0Altmetric
Article
Hemoglobin catalyzes ATP-synthesis in human erythrocytes: a murburn model
Abhinav Parashar, Vivian David Jacob, Daniel Andrew Gideon & Kelath Murali Manoj
Pages: 8783-8795
Published online: 17 May 2021
AbstractforHemoglobin catalyzes ATP-synthesis in human erythrocytes: a murburn model | Full Text | References | PDF (3.1 MB) | EPUB
  • 312 Views
  • 12 CrossRef citations
  • 0Altmetric
Article
Permeation selectivity of pristine and vacancy defected hexagonal boron membranes for alkaline earth metal and ions
Sajida Munsif & Khurshid Ayub
Pages: 8796-8807
Published online: 24 May 2021
AbstractforPermeation selectivity of pristine and vacancy defected hexagonal boron membranes for alkaline earth metal and ions | Full Text | References | PDF (2.3 MB) | EPUB
  • 142 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
In-silico evidences on filarial cystatin as a putative ligand of human TLR4
Nabarun Chandra Das, Parth Sarthi Sen Gupta, Satyaranjan Biswal, Ritwik Patra, Malay Kumar Rana & Suprabhat Mukherjee
Pages: 8808-8824
Published online: 06 May 2021
AbstractforIn-silico evidences on filarial cystatin as a putative ligand of human TLR4 | Full Text | References | PDF (5.5 MB) | EPUB | Supplemental
  • 204 Views
  • 5 CrossRef citations
  • 0Altmetric
Article
Exploring multi-target inhibitors using in silico approach targeting cell cycle dysregulator–CDK proteins
Basharat Ahmed, Sara Khan, Faisal Nouroz, Umar Farooq & Saba Khalid
Pages: 8825-8839
Published online: 30 Apr 2021
AbstractforExploring multi-target inhibitors using in silico approach targeting cell cycle dysregulator–CDK proteins | Full Text | References | PDF (4.3 MB) | EPUB | Supplemental
  • 230 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Molecular phylogeny, structure modeling and in silico screening of putative inhibitors of aerolysin of Aeromonas hydrophila EUS112
Sunita Kumari Yadav, Deepak Panwar, Ankita Singh, Meenakshi B Tellis, Rakesh Shamsunder Joshi & Aparna Dixit
Pages: 8840-8849
Published online: 30 Apr 2021
AbstractforMolecular phylogeny, structure modeling and in silico screening of putative inhibitors of aerolysin of Aeromonas hydrophila EUS112 | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 197 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
In silico identification and validation of triarylchromones as potential inhibitor against main protease of severe acute respiratory syndrome coronavirus 2
Vaishali Chandel, Garima Tripathi, Seema A. Nayar, Brijesh Rathi, Abhijeet Kumar & Dhruv Kumar
Pages: 8850-8865
Published online: 03 May 2021
AbstractforIn silico identification and validation of triarylchromones as potential inhibitor against main protease of severe acute respiratory syndrome coronavirus 2 | Full Text | References | PDF (5.3 MB) | EPUB
  • 837 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
In a search for potential drug candidates for combating COVID-19: computational study revealed salvianolic acid B as a potential therapeutic targeting 3CLpro and spike proteins
Ayman Abo Elmaaty, Khaled M. Darwish, Muhammad Khattab, Sameh S. Elhady, Mohammed Salah, Mohammed I. A. Hamed, Ahmed A. Al‐Karmalawy & Moustafa M. Saleh
Pages: 8866-8893
Published online: 30 Apr 2021
AbstractforIn a search for potential drug candidates for combating COVID-19: computational study revealed salvianolic acid B as a potential therapeutic targeting 3CLpro and spike proteins | Full Text | References | PDF (8.2 MB) | EPUB | Supplemental
  • 530 Views
  • 36 CrossRef citations
  • 0Altmetric
Article
Computational basis of SARS-CoV 2 main protease inhibition: an insight from molecular dynamics simulation based findings
Pramod Avti, Arushi Chauhan, Nishant Shekhar, Manisha Prajapat, Phulen Sarma, Hardeep Kaur, Anusuya Bhattacharyya, Subodh Kumar, Ajay Prakash, Saurabh Sharma & Bikash Medhi
Pages: 8894-8904
Published online: 13 May 2021
AbstractforComputational basis of SARS-CoV 2 main protease inhibition: an insight from molecular dynamics simulation based findings | Full Text | References | PDF (3.8 MB) | EPUB
  • 1782 Views
  • 10 CrossRef citations
  • 0Altmetric
Article
Target SARS-CoV-2: theoretical exploration on clinical suitability of certain drugs
Sk. Md Nayeem, E. Mohammed Sohail, N. V. Srihari, P. Indira & M. Srinivasa Reddy
Pages: 8905-8912
Published online: 14 May 2021
AbstractforTarget SARS-CoV-2: theoretical exploration on clinical suitability of certain drugs | Full Text | References | PDF (1.3 MB) | EPUB
  • 903 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Interaction of human hemoglobin (HHb) and cytochrome c (Cyt c) with biogenic chloroxine-conjugated silver nanoflowers: spectroscopic and molecular docking approaches
Nahid Shahabadi & Saba Zendehcheshm
Pages: 8913-8924
Published online: 30 Apr 2021
AbstractforInteraction of human hemoglobin (HHb) and cytochrome c (Cyt c) with biogenic chloroxine-conjugated silver nanoflowers: spectroscopic and molecular docking approaches | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 108 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Quantum biochemistry, molecular docking, and dynamics simulation revealed synthetic peptides induced conformational changes affecting the topology of the catalytic site of SARS-CoV-2 main protease
Jackson L. Amaral, Jose T. A. Oliveira, Francisco E. S. Lopes, Cleverson D. T. Freitas, Valder N. Freire, Leonardo V. Abreu & Pedro F. N. Souza
Pages: 8925-8937
Published online: 05 May 2021
AbstractforQuantum biochemistry, molecular docking, and dynamics simulation revealed synthetic peptides induced conformational changes affecting the topology of the catalytic site of SARS-CoV-2 main protease | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
  • 920 Views
  • 5 CrossRef citations
  • 0Altmetric
Article
Effect of local anesthetic drug procaine hydrochloride on the conformational stability of bovine hemoglobin: Multi-spectroscopic and computational approaches
Deepak Kaushal, Hira Lal, Sameer Shakeel Ansari & Saeeda Naqvi
Pages: 8938-8948
Published online: 10 May 2021
AbstractforEffect of local anesthetic drug procaine hydrochloride on the conformational stability of bovine hemoglobin: Multi-spectroscopic and computational approaches | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 216 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Helix-coil transition and conformational deformity in Aβ42-monomer: a case study using the Zn2+ cation
Unmesh D. Chowdhury & B. L. Bhargava
Pages: 8949-8960
Published online: 21 May 2021
AbstractforHelix-coil transition and conformational deformity in Aβ42-monomer: a case study using the Zn2+ cation | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 278 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Marine algal antagonists targeting 3CL protease and spike glycoprotein of SARS-CoV-2: a computational approach for anti-COVID-19 drug discovery
Malaisamy Arunkumar, Sathaiah Gunaseelan, Manikka Kubendran Aravind, Verma Mohankumar, Patra Anupam, Muniyasamy Harikrishnan, Ayyanar Siva, Balasubramaniem Ashokkumar & Perumal Varalakshmi
Pages: 8961-8988
Published online: 20 May 2021
AbstractforMarine algal antagonists targeting 3CL protease and spike glycoprotein of SARS-CoV-2: a computational approach for anti-COVID-19 drug discovery | Full Text | References | PDF (7.8 MB) | EPUB | Supplemental
  • 2042 Views
  • 11 CrossRef citations
  • 0Altmetric
Article
Antivirals virtual screening to SARS-CoV-2 non-structural proteins
Vinicius S. Nunes, Diego F. S. Paschoal, Luiz Antônio S. Costa & Hélio F. Dos Santos
Pages: 8989-9003
Published online: 05 May 2021
AbstractforAntivirals virtual screening to SARS-CoV-2 non-structural proteins | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
  • 1199 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
A large-scale computational screen identifies strong potential inhibitors for disrupting SARS-CoV-2 S-protein and human ACE2 interaction
Adarsh Singh & Riddhiman Dhar
Pages: 9004-9017
Published online: 17 May 2021
AbstractforA large-scale computational screen identifies strong potential inhibitors for disrupting SARS-CoV-2 S-protein and human ACE2 interaction | Full Text | References | PDF (4.1 MB) | EPUB | Supplemental
  • 1064 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Identifying and elucidating the roles of Y198N and Y204F mutations in the PAH enzyme through molecular dynamic simulations
Tolga Aslan, Aslı Yenenler-Kutlu, Umut Gerlevik, Ayşe Çiğdem Aktuğlu Zeybek, Ertuğrul Kıykım, Osman Uğur Sezerman & Necla Birgul Iyison
Pages: 9018-9029
Published online: 10 May 2021
AbstractforIdentifying and elucidating the roles of Y198N and Y204F mutations in the PAH enzyme through molecular dynamic simulations | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
  • 367 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Classical MD and metadynamics simulations on back-pocket binders of CDK2 and VEGFR2: a guidepost to design novel small-molecule dual inhibitors
Andrés Felipe Vásquez & Andrés Fernando González Barrios
Pages: 9030-9041
Published online: 05 May 2021
AbstractforClassical MD and metadynamics simulations on back-pocket binders of CDK2 and VEGFR2: a guidepost to design novel small-molecule dual inhibitors | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 211 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
A molecular dynamics study on using of naturally occurring polymers for structural stabilization of erythropoietin at high temperature
Sanaz Kianipour, Mohabbat Ansari, Negin Farhadian, Sajad Moradi & Mohsen Shahlaei
Pages: 9042-9052
Published online: 17 May 2021
AbstractforA molecular dynamics study on using of naturally occurring polymers for structural stabilization of erythropoietin at high temperature | Full Text | References | PDF (3.6 MB) | EPUB
  • 143 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Impact of non-synonymous mutations on the structure and function of telomeric repeat binding factor 1
Insan Habib, Shama Khan, Taj Mohammad, Afzal Hussain, Mohamed F. Alajmi, Tabish Rehman, Farah Anjum & Md. Imtaiyaz Hassan
Pages: 9053-9066
Published online: 13 May 2021
AbstractforImpact of non-synonymous mutations on the structure and function of telomeric repeat binding factor 1 | Full Text | References | PDF (3.2 MB) | EPUB
  • 302 Views
  • 10 CrossRef citations
  • 0Altmetric
Article
Effect of structural variation on enzymatic activity in tetranuclear (Cu4) clusters with defective cubane core
M. Shahnawaz Khan, Mohd Khalid, M. Shahwaz Ahmad, Samrah Kamal, M. Shahid & Musheer Ahmad
Pages: 9067-9080
Published online: 27 May 2021
AbstractforEffect of structural variation on enzymatic activity in tetranuclear (Cu4) clusters with defective cubane core | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
  • 155 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Bioinformatics analyses for the designation of a hybrid protein against urinary tract infections caused by Pseudomonas aeruginosa and investigation of the presence of pre-existing antibodies in infected humans
Hedyeh Sharbatdaralaei, Mohammad Reza Asadi Karam, Khadijeh Ahmadi & Mehri Habibi
Pages: 9081-9095
Published online: 20 May 2021
AbstractforBioinformatics analyses for the designation of a hybrid protein against urinary tract infections caused by Pseudomonas aeruginosa and investigation of the presence of pre-existing antibodies in infected humans | Full Text | References | PDF (3 MB) | EPUB
  • 127 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Engineering a multi epitope vaccine against SARS-CoV-2 by exploiting its non structural and structural proteins
Vikrant Singh Rajput, Ritika Sharma, Anchala Kumari, Nidhi Vyas, Vijay Prajapati & Abhinav Grover
Pages: 9096-9113
Published online: 26 May 2021
AbstractforEngineering a multi epitope vaccine against SARS-CoV-2 by exploiting its non structural and structural proteins | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 1048 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Rational design of hyper-glycosylated human follicle-stimulating hormone analogs (a bioinformatics approach)
Zohreh Bahadori, Ali Akbar Shabani & Zarrin Minuchehr
Pages: 9114-9125
Published online: 17 May 2021
AbstractforRational design of hyper-glycosylated human follicle-stimulating hormone analogs (a bioinformatics approach) | Full Text | References | PDF (3 MB) | EPUB | Supplemental
  • 121 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Structurally distinct unfolding intermediates formed from a staphylococcal capsule-producing enzyme retained NADPH binding activity
Tushar Chakraborty, Soumitra Polley, Debabrata Sinha, Soham Seal, Debasmita Sinha, Sudip K Mitra, Joyita Hazra, Keya Sau, Mahadeb Pal & Subrata Sau
Pages: 9126-9143
Published online: 12 May 2021
AbstractforStructurally distinct unfolding intermediates formed from a staphylococcal capsule-producing enzyme retained NADPH binding activity | Full Text | References | PDF (3.8 MB) | EPUB | Supplemental
  • 124 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Experimental and computational investigation on the binding of anticancer drug gemcitabine with bovine serum albumin
Mohd Sajid Ali, Jayaraman Muthukumaran, Monika Jain, Hamad A. Al-Lohedan, M. Abul Farah & Osama Ibrahim Alsowilem
Pages: 9144-9157
Published online: 17 May 2021
AbstractforExperimental and computational investigation on the binding of anticancer drug gemcitabine with bovine serum albumin | Full Text | References | PDF (4.1 MB) | EPUB
  • 323 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Targeting p53-MDM2 interactions to identify small molecule inhibitors for cancer therapy: beyond “Failure to rescue”
Prosper Obed Chukwuemeka, Haruna Isiyaku Umar, Opeyemi Iwaloye, Oluwaseyi Matthew Oretade, Christopher Busayo Olowosoke, Michael Omoniyi Elabiyi, Festus Omotere Igbe, Oyeyemi Janet Oretade, Joy Oseme Eigbe & Funmilayo Janet Adeojo
Pages: 9158-9176
Published online: 14 May 2021
AbstractforTargeting p53-MDM2 interactions to identify small molecule inhibitors for cancer therapy: beyond “Failure to rescue” | Full Text | References | PDF (5.1 MB) | EPUB | Supplemental
  • 345 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Synthesis, antimicrobial, anti-proliferative activities, molecular docking and DFT studies of novel pyrazolo[5,1-c][1, 2, 4]triazine-3-carboxamide derivatives
Asmaa M. Fahim, Eman H. I. Ismael, Ghada H. Elsayed & Ahmad M. Farag
Pages: 9177-9193
Published online: 09 Jun 2021
AbstractforSynthesis, antimicrobial, anti-proliferative activities, molecular docking and DFT studies of novel pyrazolo[5,1-c][1, 2, 4]triazine-3-carboxamide derivatives | Full Text | References | PDF (3.5 MB) | EPUB
  • 215 Views
  • 9 CrossRef citations
  • 0Altmetric
Article
Exploration of interaction behavior between spiro[indene-2,2'-[1,3,5]oxathiazine]-1,3-diones and DNA with the help of DFT, molecular docking, and MD simulations
Mahboobeh Salehpour & Javad Azizian
Pages: 9194-9213
Published online: 17 May 2021
AbstractforExploration of interaction behavior between spiro[indene-2,2'-[1,3,5]oxathiazine]-1,3-diones and DNA with the help of DFT, molecular docking, and MD simulations | Full Text | References | PDF (7.1 MB) | EPUB | Supplemental
  • 216 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers
Rafael E. O. Rocha, Elton J. F. Chaves, Pedro H. C. Fischer, Leon S. C. Costa, Igor Barden Grillo, Luiz E. G. da Cruz, Fabiana C. Guedes, Carlos H. da Silveira, Marcus T. Scotti, Alex D. Camargo, Karina S. Machado, Adriano V. Werhli, Rafaela S. Ferreira, Gerd B. Rocha & Leonardo H. F. de Lima
Pages: 9214-9234
Published online: 10 May 2021
AbstractforA higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers | Full Text | References | PDF (5.6 MB) | EPUB | Supplemental
  • 1666 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Mechanism of electron transfers mediated by cytochromes c and b5 in mitochondria and endoplasmic reticulum: classical and murburn perspectives
Daniel Andrew Gideon, Vijay Nirusimhan, Jesu Castin E, Karthik Sudarsha & Kelath Murali Manoj
Pages: 9235-9252
Published online: 17 May 2021
AbstractforMechanism of electron transfers mediated by cytochromes c and b5 in mitochondria and endoplasmic reticulum: classical and murburn perspectives | Full Text | References | PDF (3.9 MB) | EPUB | Supplemental
  • 178 Views
  • 10 CrossRef citations
  • 0Altmetric
Article
BSA-drug-ZnO-PEI conjugates interaction with glycans of gp60 endothelial cell receptor protein for targeted drug delivery: a comprehensive spectroscopic study
Neha Kumari, V. L. Mathe, C. Murali Krishna & P. M. Dongre
Pages: 9253-9269
Published online: 21 May 2021
AbstractforBSA-drug-ZnO-PEI conjugates interaction with glycans of gp60 endothelial cell receptor protein for targeted drug delivery: a comprehensive spectroscopic study | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 183 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Structural characterization of cassava linamarase-linamarin enzyme complex: an integrated computational approach
L. Paul, D. M. Shadrack, C. N. Mudogo, K. M. Mtei, R. L. Machunda & F. Ntie-Kang
Pages: 9270-9278
Published online: 21 May 2021
AbstractforStructural characterization of cassava linamarase-linamarin enzyme complex: an integrated computational approach | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 317 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Molecular dynamics simulation of bioactive compounds of Withania somnifera leaf extract as DNA gyrase inhibitor
Sartaz Begum, Daniel M. Shadrack, Ferister M. Joseph & Valence M. K. Ndensendo
Pages: 9279-9286
Published online: 21 May 2021
AbstractforMolecular dynamics simulation of bioactive compounds of Withania somnifera leaf extract as DNA gyrase inhibitor | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 318 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Binding mode characterization of 13b in the monomeric and dimeric states of SARS-CoV-2 main protease using molecular dynamics simulations
Anita Kumari, Lovika Mittal, Mitul Srivastava & Shailendra Asthana
Pages: 9287-9305
Published online: 24 May 2021
AbstractforBinding mode characterization of 13b in the monomeric and dimeric states of SARS-CoV-2 main protease using molecular dynamics simulations | Full Text | References | PDF (5.1 MB) | EPUB | Supplemental
  • 403 Views
  • 8 CrossRef citations
  • 0Altmetric
Article
Protective effects of apigenin against edifenphos-induced genotoxicity and cytotoxicity in rat hepatocytes
Ajaz Ahmad, Atif Zafar, Seema Zargar, Arwa Bazgaifan, Tanveer A. Wani & Masood Ahmad
Pages: 9306-9317
Published online: 17 May 2021
AbstractforProtective effects of apigenin against edifenphos-induced genotoxicity and cytotoxicity in rat hepatocytes | Full Text | References | PDF (2.2 MB) | EPUB
  • 232 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Structurally disordered C-terminal residues of GTP cyclohydrolase II are essential for its enzymatic activity
Savita Yadav, Ranajit Nivrutti Shinde, Suruchi Singh, Subramanian Karthikeyan & Balvinder Singh
Pages: 9318-9331
Published online: 25 May 2021
AbstractforStructurally disordered C-terminal residues of GTP cyclohydrolase II are essential for its enzymatic activity | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 140 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
In silico assessment of dehalogenase from Bacillus thuringiensis H2 in relation to its salinity-stability and pollutants degradation
Habeebat Adekilekun Oyewusi, Fahrul Huyop, Roswanira Abdul Wahab & Azzmer Azzar Abdul Hamid
Pages: 9332-9346
Published online: 20 May 2021
AbstractforIn silico assessment of dehalogenase from Bacillus thuringiensis H2 in relation to its salinity-stability and pollutants degradation | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 204 Views
  • 6 CrossRef citations
  • 0Altmetric
Article
Proposition of a new allosteric binding site for potential SARS-CoV-2 3CL protease inhibitors by utilizing molecular dynamics simulations and ensemble docking
Jurica Novak, Hrvoje Rimac, Shivananda Kandagalla, Prateek Pathak, Vladislav Naumovich, Maria Grishina & Vladimir Potemkin
Pages: 9347-9360
Published online: 21 May 2021
AbstractforProposition of a new allosteric binding site for potential SARS-CoV-2 3CL protease inhibitors by utilizing molecular dynamics simulations and ensemble docking | Full Text | References | PDF (4.4 MB) | EPUB
  • 1342 Views
  • 10 CrossRef citations
  • 0Altmetric
Article
A structure-based approach for the discovery of inhibitors against methylcitrate synthase of Paracoccidioides lutzii
Raisa Melo Lima, Kleber Santiago Freitas e Silva, Lívia do Carmo Silva, Jean Francisco Rosa Ribeiro, Bruno Junior Neves, Matthias Brock, Célia Maria de Almeida Soares, Roosevelt Alves da Silva & Maristela Pereira
Pages: 9361-9373
Published online: 01 Jun 2021
AbstractforA structure-based approach for the discovery of inhibitors against methylcitrate synthase of Paracoccidioides lutzii | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 190 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Optimized structure of monoubiquitinated FANCD2 (human) at Lys 561: a theoretical approach
Sudipa Mondal, Subba Reddy & Sudit S. Mukhopadhyay
Pages: 9374-9388
Published online: 20 May 2021
AbstractforOptimized structure of monoubiquitinated FANCD2 (human) at Lys 561: a theoretical approach | Full Text | References | PDF (5.7 MB) | EPUB | Supplemental
  • 158 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Cytochrome P450 2C19 gene polymorphisms (CYP2C19*2 and CYP2C19*3) in chronic myeloid leukemia patients: in vitro and in silico studies
Kaishiv Joshi, Satbir Kaur & Rakesh Kumar
Pages: 9389-9402
Published online: 01 Jun 2021
AbstractforCytochrome P450 2C19 gene polymorphisms (CYP2C19*2 and CYP2C19*3) in chronic myeloid leukemia patients: in vitro and in silico studies | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
  • 121 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Designing potent inhibitors against the multidrug resistance P-glycoprotein
Shafi Mahmud, Md. Jahirul Islam, Md. Rimon Parves, Md. Arif Khan, Lamiya Tabussum, Sinthyia Ahmed, Md. Ackas Ali, Sayo O. Fakayode & Mohammad A. Halim
Pages: 9403-9415
Published online: 01 Jun 2021
AbstractforDesigning potent inhibitors against the multidrug resistance P-glycoprotein | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 398 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
RNR inhibitor binding studies of Chlamydia felis: insights from in silico molecular modeling, docking, and simulation studies
B. S. Ravindranath, S. Vishnu Vinayak & Vivek Chandra mohan
Pages: 9416-9428
Published online: 25 May 2021
AbstractforRNR inhibitor binding studies of Chlamydia felis: insights from in silico molecular modeling, docking, and simulation studies | Full Text | References | PDF (2.8 MB) | EPUB
  • 174 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
How to face COVID-19: proposed treatments based on remdesivir and hydroxychloroquine in the presence of zinc sulfate. Docking/DFT/POM structural analysis
Taibi Ben Hadda, Malika Berredjem, Faisal A. Almalki, Vesna Rastija, Joazaizulfazli Jamalis, Talha Bin Emran, Tareq Abu-Izneid, Eman Esharkawy, Luis Cruz Rodriguez & Ali M. Alqahtani
Pages: 9429-9442
Published online: 25 May 2021
AbstractforHow to face COVID-19: proposed treatments based on remdesivir and hydroxychloroquine in the presence of zinc sulfate. Docking/DFT/POM structural analysis | Full Text | References | PDF (3.9 MB) | EPUB
  • 1541 Views
  • 8 CrossRef citations
  • 0Altmetric
Article
A ‘deep dive’ into the SARS-Cov-2 polymerase assembly: identifying novel allosteric sites and analyzing the hydrogen bond networks and correlated dynamics
Khaled Barakat, Marawan Ahmed, Yasser Tabana & Minwoo Ha
Pages: 9443-9463
Published online: 26 May 2021
AbstractforA ‘deep dive’ into the SARS-Cov-2 polymerase assembly: identifying novel allosteric sites and analyzing the hydrogen bond networks and correlated dynamics | Full Text | References | PDF (4.4 MB) | EPUB | Supplemental
  • 1190 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Adsorption behavior of mercaptopurine and 6-thioguanine drugs on the B12N12, AlB11N12 and GaB11N12 nanoclusters, a comparative DFT study
H. R. Abd El-Mageed & Heba S. Abbas
Pages: 9464-9483
Published online: 12 Aug 2021
AbstractforAdsorption behavior of mercaptopurine and 6-thioguanine drugs on the B12N12, AlB11N12 and GaB11N12 nanoclusters, a comparative DFT study | Full Text | References | PDF (6.2 MB) | EPUB
  • 280 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
On the binding reaction of loratadine with human serum acute phase protein alpha 1-acid glycoprotein
Fahad M. Almutairi, Mohammad Rehan Ajmal, Mohammad Khursheed Siddiqi, Adel I. Alalawy & Rizwan Hasan Khan
Pages: 9484-9491
Published online: 14 Jun 2021
AbstractforOn the binding reaction of loratadine with human serum acute phase protein alpha 1-acid glycoprotein | Full Text | References | PDF (1.7 MB) | EPUB
  • 165 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Mutations in passive residues modulate 3D-structure of NDM (New Delhi metallo-β-lactamase) protein that endue in drug resistance: a MD simulation approach
Rakesh Kumar
Pages: 9492-9508
Published online: 26 May 2021
AbstractforMutations in passive residues modulate 3D-structure of NDM (New Delhi metallo-β-lactamase) protein that endue in drug resistance: a MD simulation approach | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
  • 152 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Characterization of ribonucleotide reductases of emerging pathogens Elizabethkingia anophelis and Elizabethkingia meningoseptica and streptonigrin as their inhibitor: a computational study
A. M. U. B Mahfuz, Muhammad Nasir Iqbal, Felipe Stambuk Opazo & A. M. Zubair-Bin-Mahfuj
Pages: 9509-9521
Published online: 28 May 2021
AbstractforCharacterization of ribonucleotide reductases of emerging pathogens Elizabethkingia anophelis and Elizabethkingia meningoseptica and streptonigrin as their inhibitor: a computational study | Full Text | References | PDF (4 MB) | EPUB | Supplemental
  • 369 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Comparative molecular dynamics simulations identify a salt-sensitive loop responsible for the halotolerant activity of GH5 cellulases
Yuxuan Song, Xiuyun Wu, Yue Zhao, Xukai Jiang & Lushan Wang
Pages: 9522-9529
Published online: 27 May 2021
AbstractforComparative molecular dynamics simulations identify a salt-sensitive loop responsible for the halotolerant activity of GH5 cellulases | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 309 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Synthesis, molecular modelling, in vitro and in vivo evaluation of conophylline inspired novel benzyloxy substituted indole glyoxylamides as potent pancreatic lipase inhibitors
Sridhar S. N. C, Pracheta Sengupta, Saksham Palawat, Dileep P. S.Ginson George & Atish T. Paul
Pages: 9530-9542
Published online: 25 May 2021
AbstractforSynthesis, molecular modelling, in vitro and in vivo evaluation of conophylline inspired novel benzyloxy substituted indole glyoxylamides as potent pancreatic lipase inhibitors | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 215 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Chemical system biology approach to identify multi-targeting FDA inhibitors for treating COVID-19 and associated health complications
Biswajit Naik, Venkata Satish Kumar Mattaparthi, Nidhi Gupta, Rupal Ojha, Pundarikaksha Das, Satyendra Singh, Vijay Kumar Prajapati & Dhaneswar Prusty
Pages: 9543-9567
Published online: 01 Jun 2021
AbstractforChemical system biology approach to identify multi-targeting FDA inhibitors for treating COVID-19 and associated health complications | Full Text | References | PDF (6.8 MB) | EPUB | Supplemental
  • 1339 Views
  • 9 CrossRef citations
  • 0Altmetric
Review Article
COVID-19 vector-based vaccine causing thrombosis
Mohamed A. Hendaus & Fatima A. Jomha
Pages: 9568-9570
Published online: 17 May 2021
AbstractforCOVID-19 vector-based vaccine causing thrombosis | Full Text | References | PDF (480.4 KB) | EPUB
  • 436 Views
  • 1 CrossRef citations
  • 0Altmetric

Review Articles

Review Article
Can virus–virus interactions impact the dynamics of the covid-19 pandemic?
Mohamed A. Hendaus & Fatima A. Jomha
Pages: 9571-9575
Published online: 17 May 2021
AbstractforCan virus–virus interactions impact the dynamics of the covid-19 pandemic? | Full Text | References | PDF (647.9 KB) | EPUB
  • 147 Views
  • 0 CrossRef citations
  • 0Altmetric
Letter to the Editor: COVID-19 utilization of ACE-2 receptor to enter the host cell
Mohamed A. Hendaus
Page: 9576
Published online: 28 Apr 2021
AbstractforLetter to the Editor: COVID-19 utilization of ACE-2 receptor to enter the host cell | Full Text | References | PDF (357.4 KB) | EPUB
  • 73 Views
  • 0 CrossRef citations
  • 0Altmetric

Letter to the editor

Correction
Correction
Page: i
Published online: 27 Oct 2022
CitationforCorrection | Full Text | PDF (95 KB) | EPUB
  • 222 Views
  • 0 CrossRef citations
  • 0Altmetric
Free Access

Explore articles