Papers by Misbaudeen Abdul-Hammed
Pure and applied chemistry, Apr 24, 2024
De Gruyter eBooks, Oct 8, 2023
Research Square (Research Square), Oct 28, 2020
It is no longer news that a novel strain of coronavirus named SARS-CoV-2 is ravaging the health s... more It is no longer news that a novel strain of coronavirus named SARS-CoV-2 is ravaging the health sector worldwide, several attempts have been made to curtail this pandemic via repurposing of old drugs but at the present, available drugs are not adequately effective. Over the year, plant phytochemicals are increasingly becoming an alternative source of an antimicrobial agent with a novel mechanism of action and limited side effects compared to synthetic drugs. Isolated saponins and tannins were evaluated for antiviral activity against SARS-CoV-2 M pro via Molecular Docking and it was observed that a handsome number of the phytochemicals had binding a nity much better than Remdesivir, Dexamethasone, and N3 inhibitor which were used as the standard in this study. Further Investigation of drug-likeness, ADMET pro le, and bioactivity of these phytochemicals revealed that binding a nity alone is not enough in the drug discovery process and that 4 hit compounds were identi ed as potential inhibitors of SARS-CoV-2Mpro. This preliminary study furnishes Ellagic acid, Arjunic acid, Theasapogenol B, and Euscaphic acid as potential inhibitors of SARS-CoV-2 M pro with better pharmacokinetics and bioavailability compared to Remdesivir which is currently used compassionately.
Physical sciences reviews, Mar 24, 2023
This research is aimed at investigating the anti-colorectal cancer activities of phytochemicals f... more This research is aimed at investigating the anti-colorectal cancer activities of phytochemicals from Mangifera indica (Mango) via the inhibition of thymidylate synthase (TS) and Nuclear Factor kappa B (NF–κB) using computational chemistry tools. Ligands (141 phytochemicals previously isolated from mangoes) and reference drugs (Raltitrexed and Emetine), the drug inhibitors of TS and NF–κB, respectively) were subjected to screening via ADMET profiling, drug-likeness analysis, oral bioavailability, PASS profile, and molecular interactions. Ligands that passed the previously mentioned screening were docked in duplicate against the target receptors (TS and NF–κB) using PyRx software. The mean values were calculated to obtain suitable docking scores. The analysis showed that TS was strongly inhibited by Friedelan-3beta-Ol with its lower binding energy of −9.0 kcal/mol more than Raltitrexed with a binding energy of −8.7 kcal/mol. NF–κB was also inhibited by Friedelan-3beta-Ol and Friedelin with binding energies of −8.0 and −8.1 kcal/mol, respectively, more than Emetine with a binding energy of −6.4 kcal/mol. These two phytochemicals performed much better than the standard drugs, thus selected as the best hits compounds because of their ADMET profile, drug-likeness properties, bioactivity, oral bioavailability, PASS prediction, binding affinities, and their interactions with the amino acids in the active sites of the receptors. Therefore, further studies are necessary for the validation of these claims toward the development of new effective and safer anti-colorectal cancer drugs.
Physical Sciences Reviews
Ovarian cancer is a crucial gynaecological unmet medical disease with a high mortality rate. Acco... more Ovarian cancer is a crucial gynaecological unmet medical disease with a high mortality rate. According to recent research, the phosphoinositol 3 kinase (PI3K)/protein kinase B (AKT)/mammalian target of rapamycin (mTOR) pathways are hyper-activated in the majority of ovarian cancer patients, necessitating the use of inhibitors. Over the years, phytochemicals have been used as alternative sources of therapeutic agents due to their reported biological activities and limited side effects. Curcuma longa (Tumeric), a reported ayurvedic medicine has also been noted for its anti-cancer properties. Thus, 155 phytochemicals from this plant and 2 reference drugs were evaluated for their inhibitory prowess against P13K/AKT receptor using a computer-aided drug design approach. The binding scores and inhibiting efficiencies were obtained via virtual screening. Molinspiration Chemoinformatics and SwissADME tools were used to investigate the drug-likeness properties and oral bioavailability of the ...
Molecular Diversity
The continuous approval of covalent drugs in recent years for the treatment of diseases has led t... more The continuous approval of covalent drugs in recent years for the treatment of diseases has led to an increased search for covalent agents by medicinal chemists and computational scientists worldwide. In the computational parlance, molecular docking which is a popular tool to investigate the interaction of a ligand and a protein target, does not account for the formation of covalent bond, and the increasing application of these conventional programs to covalent targets in early drug discovery practice is a matter of utmost concern. Thus, in this comprehensive review, we sought to educate the docking community about the realization of covalent docking and the existence of suitable programs to make their future virtualscreening events on covalent targets worthwhile and scientifically rational. More interestingly, we went beyond the classical description of the functionality of covalent-docking programs down to selecting the 'best' program to consult with during a virtual-screening campaign based on receptor class and covalent warhead chemistry. In addition, we made a highlight on how covalent docking could be achieved using random conventional docking software. And lastly, we raised an alert on the growing erroneous molecular docking practices with covalent targets. Our aim is to guide scientists in the rational docking pursuit when dealing with covalent targets, as this will reduce false-positive results and also increase the reliability of their work for translational research.
Tropical Journal of Natural Product Research, 2021
Ever since the novel SARS-CoV-2 coronavirus was identified at Wuhan in China, numerous researcher... more Ever since the novel SARS-CoV-2 coronavirus was identified at Wuhan in China, numerous researchers have been working on remedies to ameliorate the COVID-19 disease perpetrated by this deadly virus. Umpteen researchers engaged in silico approaches as a fast means of discovering drugs with potential inhibitory activity against SARS-CoV-2 to combat the COVID-19 pandemic. In this computational study, FDA approved antiretroviral, anti-Ebola, and anti-SARS drugs were docked against SARS-COV-2 Mpro (6LU7), Prefusion 2019-nCoV Spike glycoprotein (6VSB), the peptidase domain of human ACE2 (2AJF) and SARS-CoV 3CL protease (2ZU4) in order to detect the drugs with the best binding affinity for the active sites of these proteins. The top 3 drugs for each class of drugs show strong binding affinities from-7.5--9.2 Kcal/mol. The docking result shows the consistent score of Saquinavir, Amodiaquine, Clomiphene, Indinavir, Lopinavir, Maraviroc, Nelfinavir, and Verapamil across those proteins. However, our results indicate that indinavir, saquinavir and maraviroc with considerable binding affinity might be further optimized in preclinical and clinical studies to determine their role in the management of COVID-19. Furthermore, we noticed that the amino acid residues common to 6LU7-ligand complexes and 2ZU4-ligand complexes include Glu166, Cys145, and Met49. We therefore conclude that these residues could be critical to their functional and catalytic potentials. These residues could also be a critical component of their conserved domain that forms catalytic dyad because our result falls in line with others where His41 and Cys145 were reported to be conserved residues at Mpro active site.
Physical Sciences Reviews
As the fight against SARS-CoV-2 remains undefeated despite available vaccines, continuous efforts... more As the fight against SARS-CoV-2 remains undefeated despite available vaccines, continuous efforts to curtail this deadly and highly spreading virus remain a world priority. In this research, we have investigated the antiviral properties of the phytochemicals from Annona muricata (Sour Sop) as potential inhibitors of SARS-CoV-2 main protease (Mpro) and Spike Receptor Protein. Pharmacokinetic analyses such as in-silicoADME, drug-likeness, PASS prediction, oral-bioavailability and bioactivity were carried out to screen the phytochemicals, 9 out of the 131 ligands satisfied the screening. A molecular docking approach was used to obtain the binding energies of the 9 ligands, and the result showed that Roseoside (−7.50 kcal/mol) and Coreximine (−7.0 kcal/mol) displayed the best docking score and have predicted to have stable interactions with SARS-CoV-2 main protease and Spike Glycoprotein. Data from this study could be further explored in developing multi-target drugs against SARS-CoV-2.
Physical Sciences Reviews
Colorectal cancer is the third most deadly cancer globally. Drug resistance and attendant side ef... more Colorectal cancer is the third most deadly cancer globally. Drug resistance and attendant side effects make the available standard anti-colorectal cancer drugs against target receptors inefficient. Phytochemicals from medicinal plants are safer, cheaper, effective, and heal diseases from the cellular level. This study is aimed at identifying potential inhibitors of thymidylate synthase (TS) and nuclear factor kappa-B (NF–κB) target receptors from Capsicum annuum towards the development of new therapeutic drugs against colorectal cancer via in silico approach. One hundred and fifty (150) ligands previously reported from Capsicum annuum were downloaded from the PubChem database and were subjected to chemo-informatics analyses such as ADMET, drug-likeness, oral bioavailability, bioactivity, and PASS prediction to ascertain their therapeutic and safety profile before docking. The ligands that passed the analyses were docked against TS and NF–κB in duplicate using a creditable docking to...
Journal of the Nigerian Society of Physical Sciences
Psoriasis is a persistent and mysterious autoimmune skin condition that affects 2-3% of the world... more Psoriasis is a persistent and mysterious autoimmune skin condition that affects 2-3% of the world’s population. Currently, topical therapies, light therapy, and systemic drugs are the three main forms of treatment used to lessen inflammation and skin irritation/itching. However, all these treatments are only used to manage the disease each time it surfaces. Therefore, the main target of this work is to search for a safer and more effective remedy for psoriasis from the reservoir of phytochemicals present in Carica papaya via in silico studies due to its anti-psoriatic and anti-inflammatory properties. Reported phytochemicals isolated from Carica papaya were subjected to computational simulations using the PyRx docking tool and were docked against Janus Kinase 1 (JAK1) and Tumor necrosis factor \aplha (TNF\aplha) target receptors. The results obtained were visualized using PyMol, and Biovia 2019. Analysis of the results identified both Chlorogenic acid and Coumaroylquinic-acid with d...
Physical Sciences Reviews
This research is aimed at investigating the anti-colorectal cancer activities of phytochemicals f... more This research is aimed at investigating the anti-colorectal cancer activities of phytochemicals from Mangifera indica (Mango) via the inhibition of thymidylate synthase (TS) and Nuclear Factor kappa B (NF–κB) using computational chemistry tools. Ligands (141 phytochemicals previously isolated from mangoes) and reference drugs (Raltitrexed and Emetine), the drug inhibitors of TS and NF–κB, respectively) were subjected to screening via ADMET profiling, drug-likeness analysis, oral bioavailability, PASS profile, and molecular interactions. Ligands that passed the previously mentioned screening were docked in duplicate against the target receptors (TS and NF–κB) using PyRx software. The mean values were calculated to obtain suitable docking scores. The analysis showed that TS was strongly inhibited by Friedelan-3beta-Ol with its lower binding energy of −9.0 kcal/mol more than Raltitrexed with a binding energy of −8.7 kcal/mol. NF–κB was also inhibited by Friedelan-3beta-Ol and Friedelin...
Majalah Obat Tradisional
Fungal infection has become a persistent problem in humans and is sometimes life-threatening in i... more Fungal infection has become a persistent problem in humans and is sometimes life-threatening in immune-compromised individuals. This work aims to study phytochemicals from Annona muricata (sour sop) as probable antifungal agents against Candida albicans sterol 14α-demethylase target receptor by Computer Aided-Drug Design (CADD) approach using voriconazole and fluconazole as standard drugs. A modern method of drug discovery by molecular docking and chemoinformatics was used to screen 131 isolated phytochemicals with medicinal properties from Annona muricata against Candida albicans ‘sterol 14α-demethylase, a prominent target receptor for most anti-fungal drugs, towards the development of new anti-fungal therapeutic agents and a new approach to treat patients with fungal infections. The compounds were all subjected to analyses like ADMET, drug-likeness, bioactivity, oral-bioavailability and PASS. The results of the docking simulation and chemoinformatics analyses showed that muricin M...
Computational, Education, and Materials Science Aspects
Physical Sciences Reviews
Antibreast cancer activities of 131 phytochemicals from Annona muricata (Soursop) were investigat... more Antibreast cancer activities of 131 phytochemicals from Annona muricata (Soursop) were investigated against human placental aromatase (PDB ID: 3S7S), a prominent target receptor in breast cancer therapy using computer aided-drug design approach. An antibreast cancer drug (tamoxifen) was used for comparison. The result of this work flourishes caffeoquinic acid (−8.4 kcal/mol), roseoside (−8.3 kcal/mol), chlorogenic acid (−8.2 kcal/mol), feruloylglycoside (−8.1 kcal/mol), citroside A (−8.0 kcal/mol), and coreximine (−7.8 kcal/mol), as probable inhibitors of human placental aromatase. This is due to their excellent binding affinities (ΔG), coupled with outstanding druglike, absorption, distribution, metabolism, excretion, and toxicity profiles, bioavailability and oral-bioavailability properties, and the interactions of important residues with the active pocket of human placental aromatase. All the results obtained were similar to that of the standards tamoxifen (−8.0 kcal/mol) but cou...
Ovidius University Annals of Chemistry
The Ebola virus disease causing hemorrhagic fever in human, has been known for nearly about 40 ye... more The Ebola virus disease causing hemorrhagic fever in human, has been known for nearly about 40 years, with the most recent outbreak being in West Africa creating humanitarian crisis, where over 11,308 deaths were recorded as reported in 30th March, 2016 (World Health Organization). Till now, Ebola virus drugs have been far from achieving regulatory FDA approval, and coupled with toxicity of these drugs, it is become imperative to appraise the available trail drugs, as well as looking into alternative natural resources of tackling menace. Therefore, in silico methods were used to assess the potency of the bioactive phytochemical, Curcumin from Turmeric and results compared with those obtained for some selected trial drugs in use for the treatment of Ebola virus. This study is focused on molecular docking of Curcumin and eight commercially available drugs (Amodiaquine, Apilimod, Azithromycin, Bepridil, Pyronaridine, Remedesivir and Tilorone) against Ebola transcription activator VP30 ...
Physical Chemistry Research, 2022
This study modelled a kinetic for estimating geranyl geranyl pyrophosphate (GGPP) concentration i... more This study modelled a kinetic for estimating geranyl geranyl pyrophosphate (GGPP) concentration in the carotenoid pathway in tomatoes (Solanum lycopersicon). Kinetics of bioformation of carotenoids in tomatoes of different cultivars (Cherry-Nasmata, VAR-10 and 4-lobes) at different ripening stages and conditions served as a model system in estimating the GGPP concentration in the kinetic model. Physicochemical parameters, lycopene and beta-carotene contents were assessed and compared under the two ripening conditions using standard laboratory procedures. The solid contents in the three cultivars of tomato range from 5.61% to 6.85% and 5.83% to 7.16% at field and ambient temperature ripening, respectively, the pH values were all in the acidic region. Highest lycopene and beta-carotene concentrations were observed in 4-lobes cultivar at field ripening. The obtained data subjected to empirical and kinetic modeling favoured the exponential models as a first order kinetics for both lycop...
Biological Sciences - PJSIR, 2013
A simple and inexpensive spectrophotometric equation model for the simultaneous determination of ... more A simple and inexpensive spectrophotometric equation model for the simultaneous determination of lycopene and b-carotene concentrations in a mixture of carotenoids is proposed. Lycopene could be exclusively determined (with the relative accuracy of more than 95%) using the absorbance data at 502 nm. Because quantifying the b-carotene concentration in a ccarotenoid minture using the sole absorbance at 450 nm is prone to error, an equation to determine the concentration of this compound from the absorbances data at two wavelengths was modeled. Using the modeled equations to recheck the molar absorptivity of lycopene at 472 nm, the value obtained was about 98% close to the value reported in literature. The relative accuracy of the predicted concentrations of two carotenoids using the modeled equations is a function of the ratio of these carotenoids in the samples.
Apart from other domestic uses, vegetable oils are increasingly being used in the electrical indu... more Apart from other domestic uses, vegetable oils are increasingly being used in the electrical industry as insulators since they are not toxic to the environment, biodegradable if spilled and have high flash and fire points. The present study evaluates and compared the chemical properties of the seed oil of both ripe and unripe ackee (Blighia sapida). The oil parameters for the ripe and unripe seeds are respectively as follows: Moisture contents: 4.79 to 7.81 % and 4.39 to 7.62 %; Crude fat: 12.32 to 18.86 % and 10.56 to 14.87 %; Iodine values: 92.1 to 115.83 and 102.64 to 133.65 mg/g oil; saponification values: 187.92 to 201.73 and 174.79 to 181.61 mg KOH/g; Peroxide value: 8.50 to 9.50 and 8.50 to 10.33 mEq/kg. The oil from ripe seeds have lower unsaponifiable matter than that from unripe ackee seeds thereby making the latter less desirable in soap production. The acid values are less than 4.0mgKOH/g. The parameters differ significantly from those previously reported for the arils o...
Informatics in Medicine Unlocked, 2022
Physical Chemistry Research, 2020
Inhibition of cyclooxygenase-2 (COX-2) and thymidylate Synthase (TS) enzymes play prominent chemo... more Inhibition of cyclooxygenase-2 (COX-2) and thymidylate Synthase (TS) enzymes play prominent chemopreventive and chemotherapeutic roles in colorectal cancer studies. Basic computational investigation on the inhibition of these enzymes by sphingomyelin (SM) derivatives was carried out in silico using Density Functional Theory (DFT) and molecular docking studies. Interactions between SM with unsaturated fatty acids, COX-2 and TS were compared with that of 5-Fluorouracil (5-FU) and Celecoxib, the standard anti-colorectal cancer drugs. The results showed that SM with alpha-linoleic acid derivative possesses the highest HOMO (-4.70 eV) and lowest LUMO (0.09 eV) energies, which may enhance their interactions with their target receptors. All SM molecules, irrespective of the fatty acid nature have lower binding affinities, (ΔG = -5.5 to - 6.8 kcal/mol) against COX-2 than Celecoxib (-10.1 kcal/mol), indicating that the standard COX-2 inhibitor is much stronger than the natural SM. However, s...
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Papers by Misbaudeen Abdul-Hammed