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Browsing University of Pretoria: Research Output by UP Author "Islam, Md Ataul"

Now showing items 1-20 of 21

Cinnamaldehyde, cinnamic acid, and cinnamyl alcohol, the bioactives of cinnamomum cassia exhibit HDAC8 inhibitory activity : an in vitro and in silico study

Patil, Mangesh; Choudhari, Amit S.; Pandita, Savita; Raina, Prerna; Kaul-Ghanekar, Ruchika (Medknow, 2017-10-11)

BACKGROUND : The altered expression of histone deacetylase family member 8 (HDAC8) has been found to be linked with various cancers, thereby making its selective inhibition a potential strategy in cancer therapy. ...
Cloning, expression and molecular modeling of the anthocyanidin reductase (FaANR) gene during strawberry fruit development

Mandave, P.C.; Kuvalekar, A.A.; Mantri, N.L.; Islam, Md Ataul; Ranjekar, P.K. (CIRAD, 2017-05)

INTRODUCTION - Proanthocyanidins (PAs) are a group of polyphenolic secondary metabolites synthesized in plants via flavonoid pathway. Strawberry (Fragaria × ananassa Duch.) is a rich source of flavonoids and proanthocyanins, ...
Computational screening of promising beta-secretase 1 inhibitors through multi-step molecular docking and molecular dynamics simulations - pharmacoinformatics approach

Gupta, Shruti; Parihar, Devendra; Shah, Mokshada; Yadav, Shivali; Managori, Husain; Bhowmick, Shovonlal; Patil, Preeti Chunarkar; Alissa, Siham A.; Wabaidur, Saikh Mohammad; Islam, Md Ataul (Elsevier, 2020-04)

Alzheimer’s disease (AD) is a neurodegenerative disorder generally developed with aging. AD slowly hammers the memory and cognitive abilities which eventually leads to abnormal behaviour, and ultimately left with disability ...
Design and synthesis of ring C opened analogues of α-santonin as potential anticancer agents

Khazir, Jabeena; Mir, Bilal Ahmad; Pilcher, Lynne A.; Riley, Darren L.; Chashoo, Gousia; Islam, Md Ataul; Saxena, Ajit K.; Kumar, H.M.S. (Halmuthur Mahabalarao Sampath) (Springer, 2016-09)

Here we describe ring opening reaction of a novel halo triene derivative viz., (3S, 5aS)-8- chloro-3a, 4, 5, 5a-tetrahydro-3, 5a, 9-trimethylnaphtho [1, 2-b] furan-2(3H)-one of α- santonin upon nucleophillic attack with ...
Diabetes mellitus caused by mutations in human insulin : analysis of impaired receptor binding of insulins Wakayama, Los Angeles and Chicago using pharmacoinformatics

Islam, Md Ataul; Bhayye, Sagar; Adeniyi, Adebayo A.; Soliman, Mahmoud E.S.; Pillay, Tahir S. (Taylor and Francis, 2017-03)

Several naturally occuring mutations in the human insulin gene are associated with diabetes mellitus. The three known mutant molecules, Wakayama, Los Angeles and Chicago were evaluated using molecular docking and molecular ...
Exploration of the structural requirements of HIV-protease inhibitors using pharmacophore, virtual screening and molecular docking approaches for lead identification

Islam, Md Ataul; Pillay, Tahir S. (Elsevier, 2015-03)

Please abstract in the article.
Identification of promising DNA GyrB inhibitors for Tuberculosis using pharmacophore-based virtual screening, molecular docking and molecular dynamics studies

Islam, Md Ataul; Pillay, Tahir S. (Wiley, 2017-08)

In the current study, we searched for potential DNA GyrB inhibitors using pharmacophorebased virtual screening followed by molecular docking and molecular dynamics simulation approaches. For this purpose, a set of 248 ...
Identification of selective Lyn inhibitors from the chemical databases through integrated molecular modelling approaches

Shetve, V.V.; Bhowmick, Shovonlal; Alissa, Siham A.; Alothman, Z.A.; Wabaidu, S.M.; Asmary, F.A.; Alhajri, Hassna Mohammed; Islam, Md Ataul (Taylor and Francis, 2021)

In the current study, the Asinex and ChEBI databases were virtually screened for the identification of potential Lyn protein inhibitors. Therefore, a multi-steps molecular docking study was carried out using the VSW utility ...
Identification of structural requirements of estrogen receptor modulators using pharmacoinformatics techniques for application to estrogen therapy

Islam, Md Ataul; Patel, Darshakkumar Ashokbhai; Rathod, Savansinh Ghanshyamsinh; Chunarkar, Preeti; Pillay, Tahir S. (Springer, 2016-03)

An attempt was made in the present study to explore the structural requirements of known estrogen receptor (ER) modulators for biological activity using pharmacoinformatics approaches to elucidate critical functionalities ...
Molecular dynamics and combined docking studies for the identification of Zaire ebola virus inhibitors

Sulaiman, Kazeem O.; Kolapo, Temitope U.; Onawole, Abdulmujeeb T.; Islam, Md Ataul; Adegokeg, Rukayat O.; Badmus, Suaibu O. (Taylor and Francis, 2019)

Ebola virus (EBOV) is a lethal human pathogen with a risk of global spread of its zoonotic infections, and Ebolavirus Zaire specifically has the highest fatality rate amongst other species. There is a need for continuous ...
Multi-step molecular docking and dynamics simulation-based screening of large antiviral specific chemical libraries for identification of Nipah virus glycoprotein inhibitors

Kalbhor, Malti Sanjay; Bhowmick, Shovonlal; Alanazi, Amer M.; Patil, Pritee Chunarkar; Islam, Md Ataul (Elsevier, 2021-03)

Nipah virus (NiV) infections are highly contagious and can cause severe febrile encephalitis. An outbreak of NiV infection has reported high mortality rates in Southeast Asian countries including Bangladesh, East Timor, ...
Pharmacoinformatics approach based identification of potential Nsp15 endoribonuclease modulators for SARS-CoV-2 inhibition

Savale, Rutuja Umesh; Bhowmick, Shovonlal; Osman, Sameh Mohamed; Alasmary, Fatmah Ali; Almutairi, Tahani Mazyad; Abdullah, Dalal Saied; Patil, Pritee Chunarkar; Islam, Md Ataul (Elsevier, 2021-03)

In the current study, a structure-based virtual screening paradigm was used to screen a small molecular database against the Non-structural protein 15 (Nsp15) endoribonuclease of Severe Acute Respiratory Syndrome Coronavirus ...
Pharmacoinformatics-based identification of anti-bacterial catalase-peroxidase enzyme inhibitors

Jangam, Chaitanya Sadashiv; Bhowmick, Shovonlal; Chorge, Rekha Dhondiram; Bharatrao, Lomate Dhanraj; Patil, Pritee Chunarkar; Chikhale, Rupesh V.; AlFaris, Nora Abdullah; ALTamimi, Jozaa zaidan; Wabaidur, Saikh Mohammad; Islam, Md Ataul (Elsevier, 2019-12)

Tuberculosis (TB) is an infectious disease caused by Mycobacterium tuberculosis (Mtb). In the present age, due to the rapid increase in antibiotic resistance worldwide, TB has become a major threat to human life. Regardless ...
Pharmacoinformatics-based identification of chemically active molecules against Ebola virus

Islam, Md Ataul; Pillay, Tahir S. (Taylor and Francis, 2019)

Ebola is a dangerous virus transmitted by animals and humans and to date there is no curable agent for such a deadly infectious disease. In this study, pharmacoinformatics-based methods were adopted to find effective novel ...
Simplified molecular input line entry system-based descriptors in QSAR modeling for HIV-protease inhibitors

Islam, Md Ataul; Pillay, Tahir S. (Elsevier, 2016-04)

Simplified molecular input line entry system (SMILES) descriptor based quantitative structure–activity relationship (QSAR) study was performed on a set of HIV-protease inhibitors to explore the structural functionalities ...
Structural requirements for potential HIV-integrase inhibitors identified using pharmacophore-based virtual screening and molecular dynamics studies

Islam, Md Ataul; Pillay, Tahir S. (Royal Society of Chemistry, 2016)

Acquired immunodeficiency syndrome (AIDS) is a life-threatening disease which is a collection of symptoms and infections caused by a retrovirus, human immunodeficiency virus (HIV). There is currently no curative treatment ...
Structure-based identification of galectin-1 selective modulators in dietary food polyphenols : a pharmacoinformatics approach

Bhowmick, Shovonlal; Saha, Achintya; AlFaris, Nora Abdullah; ALTamimi, Jozaa Zaidan; ALOthman, Zeid A.; Aldayel, Tahany Saleh; Wabaidur, Saikh Mohammad; Islam, Md Ataul (Springer, 2022-06)

In this study, a set of dietary polyphenols was comprehensively studied for the selective identification of the potential inhibitors/modulators for galectin-1. Galectin-1 is a potent prognostic indicator of tumor progression ...
Structure-based screening of DNA GyraseB inhibitors for therapeutic applications in tuberculosis : a pharmacoinformatics study

Tambe, Pranjali Mahadeo; Bhowmick, Shovonlal; Chaudhary, Sushil Kumar; Khan, Mohammad Rizwan; Wabaidur, Saikh M.; Muddassir, Mohd.; Patil, Preeti Chunarkar; Islam, Md Ataul (Springer, 2020-12)

Tuberculosis (TB) is an infectious disease caused by Mycobacterium tuberculosis (MTB) and considered as serious public health concern worldwide which kills approximately five thousand people every day. Therefore, TB drug ...
Structure‑based identification of SARS‑CoV‑2 main protease inhibitors from anti‑viral specific chemical libraries : an exhaustive computational screening approach

Bhowmick, Shovonlal; Saha, Achintya; Osman, Sameh Mohamed; Alasmary, Fatmah Ali; Almutairi, Tahani Mazyad; Islam, Md Ataul (Springer, 2021-08)

Worldwide coronavirus disease 2019 (COVID-19) outbreak is still threatening global health since its outbreak first reported in the late 2019. The causative novel virus has been designated as severe acute respiratory ...
β-secretase inhibitors for Alzheimer’s disease : identification using pharmacoinformatics

Islam, Md Ataul; Pillay, Tahir S. (Taylor and Francis, 2019)

Please read abstract in the article.

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